<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178955</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="F"
                        id="a1"
                        x3="-8.1367"
                        y3="0.5472"
                        z3="-2.3909"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3464"
                        y3="-2.0102"
                        z3="0.0917"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2605"
                        y3="-4.2802"
                        z3="-0.0712"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.3497"
                        y3="-2.5490"
                        z3="-1.7825"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.0945"
                        y3="4.3522"
                        z3="-0.1099"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.0176"
                        y3="-0.3425"
                        z3="4.2817"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.0868"
                        y3="-0.0243"
                        z3="0.4032"/>
                  <atom elementType="N" id="a8" x3="0.3404" y3="0.2824" z3="2.0147"/>
                  <atom elementType="N" id="a9" x3="1.6070" y3="2.0766" z3="1.0305"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.8690"
                        y3="0.5086"
                        z3="-1.1637"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.3352"
                        y3="2.8552"
                        z3="-1.3717"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.5261"
                        y3="1.2346"
                        z3="-2.6016"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0301"
                        y3="-1.4793"
                        z3="0.3235"/>
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                        x3="1.1405"
                        y3="-2.0112"
                        z3="-0.7909"/>
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                        x3="1.7546"
                        y3="-3.3681"
                        z3="-1.0495"/>
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                        id="a16"
                        x3="3.2425"
                        y3="-3.1266"
                        z3="-0.8171"/>
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                        id="a17"
                        x3="3.9849"
                        y3="-2.7646"
                        z3="-2.0959"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3540"
                        y3="0.8234"
                        z3="1.1442"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9174"
                        y3="0.8020"
                        z3="-0.2737"/>
                  <atom elementType="C"
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                        x3="2.6195"
                        y3="2.0760"
                        z3="0.1129"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.9567"
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                        z3="1.5289"/>
                  <atom elementType="C"
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                        x3="-2.7328"
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                        z3="0.0809"/>
                  <atom elementType="C"
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                        x3="-3.5432"
                        y3="-0.2770"
                        z3="0.5954"/>
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                        x3="-3.4817"
                        y3="1.5428"
                        z3="-0.9772"/>
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                        x3="-1.4423"
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                        x3="-4.8263"
                        y3="-0.2355"
                        z3="-0.0726"/>
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                        x3="-4.8162"
                        y3="0.8273"
                        z3="-1.0038"/>
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                        x3="3.3457"
                        y3="3.2003"
                        z3="-0.4428"/>
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                        x3="-1.7581"
                        y3="-0.9243"
                        z3="2.0448"/>
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                        x3="0.7470"
                        y3="0.0374"
                        z3="3.3603"/>
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                        x3="-3.0613"
                        y3="-1.1242"
                        z3="1.5792"/>
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                        id="a32"
                        x3="4.5627"
                        y3="1.5948"
                        z3="-1.6935"/>
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                        id="a33"
                        x3="-5.9503"
                        y3="-1.0309"
                        z3="0.0751"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.9180"
                        y3="1.1077"
                        z3="-1.7928"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.2092"
                        y3="0.2952"
                        z3="3.6600"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-7.0669"
                        y3="-0.7529"
                        z3="-0.7193"/>
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                        id="a37"
                        x3="-7.0509"
                        y3="0.3057"
                        z3="-1.6438"/>
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                        id="a38"
                        x3="1.7086"
                        y3="-1.8544"
                        z3="1.3010"/>
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                        x3="1.2215"
                        y3="-1.3858"
                        z3="-1.6878"/>
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                        x3="0.0897"
                        y3="-2.0516"
                        z3="-0.4898"/>
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                        x3="1.5160"
                        y3="-3.7758"
                        z3="-2.0351"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7300"
                        y3="-3.9788"
                        z3="-0.3300"/>
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                        id="a43"
                        x3="3.5781"
                        y3="-1.8760"
                        z3="-2.5851"/>
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                        id="a44"
                        x3="3.9287"
                        y3="-3.5951"
                        z3="-2.8077"/>
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                        id="a45"
                        x3="1.5871"
                        y3="-4.0129"
                        z3="0.8040"/>
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                        x3="4.1643"
                        y3="-0.4326"
                        z3="-1.3767"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.6070"
                        y3="2.5855"
                        z3="-0.6715"/>
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                        x3="-2.9797"
                        y3="1.4630"
                        z3="-1.9458"/>
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                        x3="-0.8637"
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                        z3="0.1222"/>
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                        x3="5.8035"
                        y3="-2.3298"
                        z3="-2.6141"/>
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                        x3="-1.3800"
                        y3="-1.6216"
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                        id="a52"
                        x3="-3.6650"
                        y3="-1.9314"
                        z3="1.9804"/>
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                        id="a53"
                        x3="-5.9778"
                        y3="-1.8513"
                        z3="0.7842"/>
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                        id="a54"
                        x3="-5.9074"
                        y3="1.9239"
                        z3="-2.5065"/>
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                        id="a55"
                        x3="2.4616"
                        y3="1.3475"
                        z3="3.5081"/>
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                        id="a56"
                        x3="2.8563"
                        y3="-0.3533"
                        z3="3.0654"/>
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                        id="a57"
                        x3="2.3988"
                        y3="0.0634"
                        z3="4.7137"/>
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                        id="a58"
                        x3="-7.9609"
                        y3="-1.3631"
                        z3="-0.6218"/>
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                        id="a59"
                        x3="5.6893"
                        y3="0.2629"
                        z3="-2.8421"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.1019"
                        y3="1.9320"
                        z3="-3.0605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a59" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C 25 H 23 F 1 N 6 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">483.3031031999996</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/C25H23FN6O5/c1-11(34)31(15-3-5-17-13(8-15)6-12-7-14(26)2-4-16(12)17)25-28-21-22(29-24(27)30-23(21)36)32(25)20-9-18(35)19(10-33)37-20/h2-5,7-8,18-20,29,33,35H,6,9-10,27H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,29,33,31,24,34,25,14,17,30,27,22,37,21,26,23,15,16,13,20,19,28,32,18,1,12,9,10,11,8,7,4,6,3,5,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,34.1,36.1/rA:60FOOOO1O1NNN2NN2NCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s7;s13;s3s14;s2s15;s4s16;s7s8s9;s7s10;s9s19;s8;;s22;s22;s21s22;s23;s24s26;s5s11s20;s21;s6s8;s23s29;s10s11s12;s26;s27;s30;s33;s1s34s36;s13;s14;s14;s15;s16;s17;s17;s3;s10;s24;s24;s25;s4;s29;s31;s33;s34;s35;s35;s35;s36;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-22272.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=000178955.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178955</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">19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 21 21 22 22 22 23 23 24 24 24 25 26 26 27 29 29 30 31 33 33 34 34 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">37 13 16 15 45 17 50 28 30 13 18 19 18 21 30 18 20 19 32 46 28 32 32 59 60 14 38 15 39 40 16 41 17 42 43 44 20 28 25 29 23 24 25 26 31 27 47 48 49 27 33 34 31 51 35 52 36 53 37 54 55 56 57 37 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3399 1.4381 1.4433 1.4259 0.9716 1.4168 0.9724 1.2251 1.235 1.4583 1.3434 1.3531 1.4415 1.3959 1.4269 1.2835 1.3664 1.3356 1.3935 1.0092 1.4004 1.3206 1.3721 1.0142 1.0142 1.5219 1.0952 1.5117 1.0964 1.0938 1.5252 1.093 1.5223 1.096 1.0929 1.0952 1.3643 1.4492 1.396 1.4056 1.4129 1.5144 1.3838 1.4472 1.3849 1.5144 1.0938 1.0939 1.0842 1.4131 1.3849 1.3839 1.3982 1.0865 1.5147 1.0849 1.3983 1.0847 1.396 1.0843 1.0928 1.0922 1.0954 1.4056 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">13 15 17 13 13 18 18 18 21 18 19 19 32 28 32 32 59 2 2 2 7 7 14 13 13 13 15 15 39 3 3 3 14 14 16 2 2 2 15 15 17 4 4 4 16 16 43 7 7 8 7 7 10 9 9 19 8 8 25 23 23 24 22 22 26 22 22 22 27 27 47 21 21 22 23 23 27 24 24 26 5 5 11 21 21 31 6 6 8 23 23 29 10 10 11 26 26 36 27 27 37 30 30 30 55 55 56 33 33 37 1 1 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 3 4 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">16 45 50 18 19 19 21 30 30 20 32 46 46 32 59 60 60 7 14 38 14 38 38 15 39 40 39 40 40 14 16 41 16 41 41 15 17 42 17 42 42 16 43 44 43 44 44 8 9 9 10 20 20 19 28 28 25 29 29 24 25 25 26 31 31 27 47 48 47 48 48 22 49 49 27 33 33 26 34 34 11 20 20 31 51 51 8 35 35 29 52 52 11 12 12 36 53 53 37 54 54 55 56 57 56 57 57 37 58 58 34 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">108.7326 108.9988 107.1384 129.6827 127.2883 103.0289 119.334 115.6941 124.8632 101.8362 115.9015 123.6438 120.0712 121.2364 121.429 121.1726 117.3982 109.9713 106.7363 106.6244 114.2963 107.7187 111.2378 101.6257 110.8828 111.8932 110.002 113.8405 108.4948 108.4236 109.5601 107.7249 103.1859 113.6039 114.1699 106.7775 108.0531 106.8332 112.6687 112.243 109.9574 108.6712 109.5022 107.9735 112.8195 109.9132 107.8501 118.6756 117.3693 123.9551 129.5379 107.1253 123.3368 110.6402 128.9366 120.4231 119.6261 119.5682 120.8057 110.4977 121.5018 128.0004 108.627 120.5304 130.8426 101.7566 110.7476 110.7325 110.7535 110.755 111.6907 117.9577 123.2111 118.8253 108.6275 130.8374 120.535 110.4912 128.0142 121.4946 123.8384 121.5011 114.6605 120.9478 121.609 117.3968 126.0205 118.3501 115.623 118.2565 121.6175 120.1237 124.4416 113.3629 122.1954 118.2521 121.6474 120.1005 117.96 121.3336 120.7065 111.0612 111.2953 108.7472 111.0548 107.3079 107.1866 120.9531 119.624 119.4229 119.6403 119.5546 120.8052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="172">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">16 16 16 13 13 13 45 45 45 50 50 50 18 18 18 19 19 19 13 13 19 19 13 13 18 18 21 21 30 30 18 18 30 30 18 18 21 21 20 20 18 18 32 32 46 46 19 19 46 46 32 32 28 28 59 59 60 60 2 2 2 7 7 7 38 38 38 13 13 13 39 39 39 40 40 40 3 3 3 14 14 14 41 41 41 2 2 2 15 15 15 42 42 42 7 7 10 10 9 9 19 19 8 8 29 29 8 8 25 25 24 24 25 25 23 23 23 25 25 25 23 23 24 24 22 22 31 31 22 22 26 26 22 22 47 47 48 48 23 23 33 33 23 23 27 27 24 24 26 26 21 21 51 51 6 6 6 8 8 8 26 26 53 53 27 27 54 54 33 33 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">2 2 2 2 2 2 3 3 3 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 33 33 33 33 34 34 34 34 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">13 13 13 16 16 16 15 15 15 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 30 30 30 30 18 18 20 20 19 19 19 19 32 32 32 32 28 28 32 32 32 32 32 32 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 28 28 28 28 25 25 25 25 29 29 29 29 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 31 31 31 31 27 27 27 27 27 27 27 27 27 27 33 33 33 33 34 34 34 34 31 31 31 31 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">7 14 38 15 17 42 14 16 41 16 43 44 2 14 38 2 14 38 8 9 8 9 10 20 10 20 7 9 7 9 25 29 25 29 6 35 6 35 7 8 19 28 7 20 7 20 11 12 11 12 5 20 10 12 10 11 10 11 15 39 40 15 39 40 15 39 40 3 16 41 3 16 41 3 16 41 2 17 42 2 17 42 2 17 42 4 43 44 4 43 44 4 43 44 9 28 9 28 5 11 5 11 22 49 22 49 31 51 31 51 26 31 26 31 27 47 48 27 47 48 21 49 21 49 27 33 27 33 29 52 29 52 26 34 26 34 26 34 24 34 24 34 36 53 36 53 37 54 37 54 23 52 23 52 55 56 57 55 56 57 37 58 37 58 1 36 1 36 1 34 1 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">-141.7816 -17.2804 101.7025 -5.462 115.981 -125.7455 -65.8258 46.1067 170.8384 179.3729 -56.9874 60.1909 -146.4826 93.5026 -30.6548 33.4411 -86.5736 149.2689 -0.0007 179.8953 -179.9384 -0.0424 0.1175 -179.9202 -179.9428 0.0196 -90.1016 90.0098 93.5052 -86.3834 -30.0137 150.0014 146.0246 -33.9603 175.2192 -3.8367 -0.9483 179.9958 0.0445 179.9344 -0.0283 179.9515 179.965 0.008 -7.1594 172.8836 0.0033 -179.9569 -173.1445 6.8953 -179.9814 0.007 -0.0109 179.9459 0.1315 -179.8297 179.9847 0.0235 32.7616 -84.1273 154.5922 154.5691 37.6802 -83.6003 -83.1755 159.9356 38.6551 81.3376 -34.797 -158.9431 -161.1349 82.7305 -41.4155 -39.1343 -155.2689 80.585 -89.4336 152.0965 27.3151 25.8893 -92.5806 142.6379 149.6632 31.1932 -93.5882 61.8069 -59.8275 179.7662 179.5272 57.8929 -62.5134 -54.4503 -176.0846 63.5091 0.0051 -179.9767 179.9703 -0.0115 0.0142 -179.9744 179.9922 0.0036 -179.9975 -0.895 -0.0128 179.0897 179.9992 -2.5419 0.0145 177.4733 0.0055 -179.9827 179.9893 0.001 -0.007 117.7602 -117.7694 -179.9894 -62.2222 62.2483 0.0052 -179.1377 179.9859 0.8429 -0.0015 -179.9931 179.9851 -0.0065 0.0003 -179.4424 -179.985 0.5724 0.0061 179.9948 -117.7569 62.2318 117.7522 -62.2591 -0.0031 -179.9927 179.9895 0.0 179.9985 -0.0102 0.0077 179.999 -179.992 0.0108 -0.0044 179.9984 -0.0079 179.4433 -177.5704 1.8808 -116.4403 119.2759 1.423 62.6921 -61.5918 -179.4446 -0.011 179.9912 179.9975 -0.0002 -179.992 0.0011 0.0052 179.9983 179.9998 0.0067 -0.0024 -179.9955</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="172">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36046 NPrTT= 187201 LenC2= 27873 LenP2D= 82925.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 416 RedAO= T EigKep= 2.52D-04 NBF= 416</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 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">0.00196 0.00252 0.00533 0.00666 0.00778 0.00894 0.01236 0.01245 0.01303 0.01373 0.01392 0.01549 0.01593 0.01636 0.01669 0.01735 0.01756 0.01855 0.01893 0.01971 0.01989 0.02034 0.02057 0.02067 0.02089 0.02095 0.02104 0.02122 0.02147 0.02205 0.02206 0.02218 0.02221 0.02227 0.02230 0.02239 0.02340 0.02478 0.02701 0.02921 0.03256 0.03608 0.03835 0.04053 0.04324 0.04883 0.04909 0.05466 0.05515 0.05679 0.05953 0.06002 0.06562 0.06843 0.07028 0.07053 0.07152 0.07304 0.07665 0.08108 0.08469 0.08487 0.09295 0.09457 0.11366 0.12503 0.13675 0.15144 0.15688 0.15916 0.15976 0.15996 0.15999 0.16000 0.16000 0.16001 0.16004 0.16069 0.16074 0.16335 0.16425 0.17538 0.18940 0.19911 0.20984 0.22284 0.22453 0.23061 0.23367 0.23480 0.23809 0.24351 0.24481 0.24570 0.24644 0.24774 0.24836 0.24942 0.24993 0.24999 0.25025 0.25063 0.25126 0.25491 0.25547 0.26352 0.26822 0.27228 0.29274 0.29905 0.30234 0.30313 0.30659 0.31167 0.31904 0.33675 0.34115 0.34136 0.34190 0.34230 0.34241 0.34349 0.34384 0.34436 0.34459 0.34480 0.34521 0.35112 0.35194 0.35241 0.35419 0.35459 0.35489 0.35556 0.36745 0.37271 0.37481 0.37845 0.39084 0.39185 0.40593 0.41412 0.41717 0.41921 0.42827 0.42909 0.43043 0.43663 0.44034 0.44576 0.44983 0.45258 0.45329 0.45788 0.45887 0.46585 0.47178 0.47386 0.47424 0.47922 0.48093 0.48736 0.50327 0.51184 0.53001 0.53082 0.53269 0.56249 0.57380 0.60336 0.67495 0.88092 0.89577 0.92465</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.73166309D-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">0.00139100 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000072 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="350">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="350">2.66839 2.79019 2.82884 2.76778 1.87436 2.79173 1.87159 2.38190 2.37772 2.80130 2.70467 2.63035 2.67840 2.75090 2.70778 2.52678 2.65085 2.60895 2.66015 1.95517 2.71491 2.50346 2.62763 1.92501 1.92462 2.93265 2.09051 2.92677 2.08585 2.07821 2.92314 2.08134 2.89590 2.08336 2.09712 2.09422 2.66675 2.79485 2.68465 2.68463 2.69846 2.88061 2.64967 2.78528 2.66851 2.87958 2.09298 2.09275 2.06910 2.70338 2.67058 2.65541 2.66795 2.06199 2.87762 2.07013 2.67111 2.06925 2.66216 2.06734 2.08707 2.08853 2.07800 2.66107 2.06681 1.91659 1.91672 1.91316 2.18018 2.26511 1.83674 2.05424 2.07789 2.13416 1.84649 2.01541 2.14779 2.11753 2.13227 2.11403 2.00996 2.07915 1.89753 1.85529 1.88433 2.00497 1.86555 1.95273 1.81388 1.92045 1.96901 1.93588 1.94253 1.88253 1.97606 1.95402 1.81144 1.79586 1.96356 1.96868 1.82324 1.94317 1.84670 1.97479 1.95202 1.91804 1.86841 1.92163 1.92753 1.94397 1.89744 1.90468 2.10718 1.95531 2.22066 2.27402 1.87080 2.13826 1.91509 2.26397 2.10399 2.06844 2.10982 2.10473 1.92070 2.11164 2.25066 1.89603 2.09208 2.29499 1.79440 1.94882 1.95964 1.95096 1.95583 1.85682 2.07385 2.08962 2.11924 1.89241 2.28770 2.10306 1.92116 2.25232 2.10968 2.12030 2.17943 1.98342 2.09736 2.08740 2.09796 2.12324 2.14301 2.01692 2.08663 2.11239 2.08415 2.19002 2.00160 2.09140 2.08151 2.11268 2.08900 2.04183 2.14409 2.09726 1.92284 1.96620 1.88494 1.86761 1.91030 1.91165 2.07029 2.12573 2.08716 2.06141 2.06179 2.15999 -2.18240 -0.01498 2.08293 -0.36221 1.77497 -2.42498 -1.02974 0.99086 3.11920 3.06269 -1.10480 0.99980 -2.90946 1.29796 -0.87949 0.17298 -1.90279 2.20294 -0.01497 3.11923 -3.10945 0.02474 0.01094 -3.11441 3.10227 -0.02308 -1.57164 1.57857 1.76181 -1.37117 -0.53266 2.58784 2.41048 -0.75221 3.08763 -0.04759 0.14708 -2.98814 -0.01544 3.11817 0.00020 3.12340 -3.10548 0.01772 0.11068 -3.04931 -0.04790 3.11342 3.02054 -0.10132 -3.09603 0.05299 0.00991 3.13084 -0.39289 2.76722 -3.11151 0.04860 0.38484 -1.68884 2.49119 2.48407 0.41039 -1.69276 -1.66816 2.54134 0.43819 1.51872 -0.59380 -2.71743 -2.70140 1.46927 -0.65436 -0.60536 -2.71787 1.44168 -1.53972 2.62709 0.44968 0.58778 -1.52859 2.57718 2.70793 0.59156 -1.58585 0.93948 -1.16202 3.02189 2.98671 0.88521 -1.21408 -1.10076 3.08093 0.98165 0.01508 -3.11008 -3.11183 0.04620 -0.05129 3.08258 3.07020 -0.07912 3.10890 -0.06523 -0.01166 3.09739 -3.11525 0.05925 0.00481 -3.10388 0.01046 -3.11857 3.13268 0.00364 -0.01192 2.08221 -2.11722 -3.13215 -1.03803 1.04573 0.00745 -3.10103 3.12563 0.01715 -0.00436 3.14092 3.12269 -0.01521 -0.01059 3.12727 -3.13629 0.00157 0.00919 -3.13796 -2.08344 1.05258 2.11712 -1.03004 -0.00344 -3.14000 3.13493 -0.00163 3.14009 0.00159 0.00256 -3.13594 -3.13645 0.00199 -0.00094 3.13749 0.00641 -3.13151 3.11489 -0.02303 -1.93608 2.26310 0.14955 1.19906 -0.88494 -2.99849 -0.00089 -3.14038 3.13764 -0.00184 -3.13948 0.00271 0.00518 -3.13582 3.14038 -0.00181 -0.00328 3.13772</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">0.000115 0.000020 0.009410 0.001391</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">-4.553958e-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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 19 20 21 21 22 22 22 23 23 24 24 24 25 26 26 27 29 29 30 31 33 33 34 34 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">37 13 16 15 45 17 50 28 30 13 18 19 18 21 30 18 20 19 32 46 28 32 32 59 60 14 38 15 39 40 16 41 17 42 43 44 20 28 25 29 23 24 25 26 31 27 47 48 49 27 33 34 31 51 35 52 36 53 37 54 55 56 57 37 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.412 1.4765 1.497 1.4646 0.9919 1.4773 0.9904 1.2604 1.2582 1.4824 1.4313 1.3919 1.4173 1.4557 1.4329 1.3371 1.4028 1.3806 1.4077 1.0346 1.4367 1.3248 1.3905 1.0187 1.0185 1.5519 1.1063 1.5488 1.1038 1.0997 1.5469 1.1014 1.5324 1.1025 1.1097 1.1082 1.4112 1.479 1.4207 1.4206 1.428 1.5244 1.4021 1.4739 1.4121 1.5238 1.1076 1.1074 1.0949 1.4306 1.4132 1.4052 1.4118 1.0912 1.5228 1.0955 1.4135 1.095 1.4088 1.094 1.1044 1.1052 1.0996 1.4082 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">13 15 17 13 13 18 18 18 21 18 19 19 32 28 32 32 59 2 2 2 7 7 14 13 13 13 15 15 39 3 3 3 14 14 16 2 2 2 15 15 17 4 4 4 16 16 43 7 7 8 7 7 10 9 9 19 8 8 25 23 23 24 22 22 26 22 22 22 27 27 47 21 21 22 23 23 27 24 24 26 5 5 11 21 21 31 6 6 8 23 23 29 10 10 11 26 26 36 27 27 37 30 30 30 55 55 56 33 33 37 1 1 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 3 4 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">16 45 50 18 19 19 21 30 30 20 32 46 46 32 59 60 60 7 14 38 14 38 38 15 39 40 39 40 40 14 16 41 16 41 41 15 17 42 17 42 42 16 43 44 43 44 44 8 9 9 10 20 20 19 28 28 25 29 29 24 25 25 26 31 31 27 47 48 47 48 48 22 49 49 27 33 33 26 34 34 11 20 20 31 51 51 8 35 35 29 52 52 11 12 12 36 53 53 37 54 54 55 56 57 56 57 57 37 58 58 34 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">109.8123 109.8198 109.6161 124.9154 129.7815 105.2376 117.6995 119.0546 122.2784 105.7963 115.4744 123.0592 121.3253 122.1699 121.1251 115.1625 119.1266 108.7206 106.3001 107.9639 114.8761 106.8879 111.8833 103.9276 110.0334 112.8157 110.9177 111.2985 107.8608 113.2197 111.9569 103.7879 102.8953 112.5035 112.7971 104.4638 111.3356 105.8082 113.1473 111.8425 109.8958 107.0521 110.101 110.4396 111.3815 108.7151 109.1303 120.7325 112.0313 127.2346 130.2915 107.1887 122.5133 109.7264 129.7157 120.5498 118.513 120.8836 120.5922 110.0479 120.9879 128.9531 108.6343 119.8674 131.4934 102.8115 111.659 112.279 111.7819 112.0606 106.3877 118.8229 119.7265 121.4235 108.4273 131.0758 120.4966 110.0746 129.0487 120.876 121.4844 124.8723 113.6417 120.1697 119.599 120.2043 121.6525 122.7853 115.5611 119.5552 121.0313 119.4132 125.479 114.6832 119.8283 119.2617 121.0475 119.6906 116.9883 122.8473 120.1641 110.1708 112.6552 107.9993 107.0063 109.4524 109.5297 118.6191 121.7956 119.5852 118.1099 118.132 123.7581</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="171">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="171">16 16 16 13 13 13 45 45 45 50 50 50 18 18 18 19 19 19 13 13 19 19 13 13 18 18 21 21 30 30 18 18 30 30 18 18 21 21 20 20 18 18 32 32 46 46 19 19 46 46 32 32 28 28 59 59 60 60 2 2 2 7 7 7 38 38 38 13 13 13 39 39 39 40 40 40 3 3 3 14 14 14 41 41 41 2 2 2 15 15 15 42 42 42 7 7 10 10 9 9 19 19 8 8 29 29 8 8 25 25 24 24 25 25 23 23 23 25 25 25 23 23 24 24 22 22 31 31 22 22 26 26 22 22 47 47 48 48 23 23 33 33 23 23 27 27 24 24 26 26 21 21 51 51 6 6 6 8 8 8 26 26 53 53 27 27 54 54 33 33 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="171">2 2 2 2 2 2 3 3 3 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 33 33 33 33 34 34 34 34 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="171">13 13 13 16 16 16 15 15 15 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 30 30 30 30 18 18 20 20 19 19 19 19 32 32 32 32 28 28 32 32 32 32 32 32 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 28 28 28 28 25 25 25 25 29 29 29 29 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 31 31 31 31 27 27 27 27 27 27 27 27 27 27 33 33 33 33 34 34 34 34 31 31 31 31 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="171">7 14 38 15 17 42 14 16 41 16 43 44 2 14 38 2 14 38 8 9 8 9 10 20 10 20 7 9 7 9 25 29 25 29 6 35 6 35 7 8 19 28 7 20 7 20 11 12 11 12 5 20 10 12 10 11 10 11 15 39 40 15 39 40 15 39 40 3 16 41 3 16 41 3 16 41 2 17 42 2 17 42 2 17 42 4 43 44 4 43 44 4 43 44 9 28 9 28 5 11 5 11 22 49 22 49 31 51 31 51 26 31 26 31 27 47 48 27 47 48 21 49 21 49 27 33 27 33 29 52 29 52 26 34 26 34 26 34 24 34 24 34 36 53 36 53 37 54 37 54 23 52 23 52 55 56 57 55 56 57 37 58 37 58 1 36 1 36 1 34 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="171">-125.0423 -0.8583 119.3428 -20.7531 101.6984 -138.9412 -58.9995 56.7722 178.7169 175.4794 -63.3005 57.2842 -166.6997 74.3674 -50.3912 9.911 -109.022 126.2194 -0.8575 178.7186 -178.1585 1.4177 0.627 -178.4426 177.7469 -1.3227 -90.0483 90.4452 100.9442 -78.5623 -30.5193 148.2721 138.1103 -43.0984 176.9084 -2.7266 8.4271 -171.208 -0.8844 178.6579 0.0114 178.9574 -177.9307 1.0152 6.3412 -174.7129 -2.7445 178.3857 173.0644 -5.8054 -177.3896 3.036 0.5676 179.3838 -22.5111 158.5498 -178.2761 2.7848 22.0498 -96.7633 142.7349 142.3269 23.5138 -96.9879 -95.5788 145.608 25.1063 87.016 -34.0222 -155.6974 -154.7788 84.183 -37.4922 -34.6845 -155.7227 82.6021 -88.2194 150.5214 25.7649 33.6772 -87.5819 147.6615 155.1531 33.894 -90.8626 53.8284 -66.5787 173.1413 171.1257 50.7186 -69.5614 -63.0688 176.5242 56.2442 0.8638 -178.1947 -178.2946 2.6469 -2.9386 176.619 175.9093 -4.5332 178.1267 -3.7375 -0.6683 177.4675 -178.4906 3.3948 0.2756 -177.839 0.5993 -178.681 179.4891 0.2088 -0.6828 119.3016 -121.3079 -179.4589 -59.4745 59.916 0.4267 -177.6762 179.0855 0.9826 -0.25 179.9615 178.9168 -0.8717 -0.6068 179.1794 -179.6963 0.0899 0.5268 -179.792 -119.3726 60.3087 121.3018 -59.017 -0.1969 -179.9085 179.6181 -0.0935 179.9137 0.0911 0.1465 -179.676 -179.7052 0.1139 -0.0541 179.7651 0.3673 -179.4224 178.4703 -1.3193 -110.9295 129.6663 8.5685 68.701 -50.7032 -171.801 -0.0512 -179.9305 179.7738 -0.1055 -179.8788 0.1551 0.2969 -179.6691 179.9303 -0.1037 -0.1877</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="171">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-8.1367"
                                 y3="0.5472"
                                 z3="-2.3909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3464"
                                 y3="-2.0102"
                                 z3="0.0917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.2605"
                                 y3="-4.2802"
                                 z3="-0.0712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.3497"
                                 y3="-2.5490"
                                 z3="-1.7825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.0945"
                                 y3="4.3522"
                                 z3="-0.1099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.0176"
                                 y3="-0.3425"
                                 z3="4.2817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.0868"
                                 y3="-0.0243"
                                 z3="0.4032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.3404" y3="0.2824" z3="2.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="1.6070" y3="2.0766" z3="1.0305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.8690"
                                 y3="0.5086"
                                 z3="-1.1637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.3352"
                                 y3="2.8552"
                                 z3="-1.3717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="5.5261"
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                                 x3="2.0301"
                                 y3="-1.4793"
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                                 y3="-2.0112"
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                                 y3="0.8020"
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                                 y3="2.0760"
                                 z3="0.1129">
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                                 x3="-0.9567"
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                           </atom>
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                                 x3="-3.5432"
                                 y3="-0.2770"
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                           </atom>
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                                 id="a24"
                                 x3="-3.4817"
                                 y3="1.5428"
                                 z3="-0.9772">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.4423"
                                 y3="0.9630"
                                 z3="0.5373">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.8263"
                                 y3="-0.2355"
                                 z3="-0.0726">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.8162"
                                 y3="0.8273"
                                 z3="-1.0038">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.3457"
                                 y3="3.2003"
                                 z3="-0.4428">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.7581"
                                 y3="-0.9243"
                                 z3="2.0448">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.7470"
                                 y3="0.0374"
                                 z3="3.3603">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.0613"
                                 y3="-1.1242"
                                 z3="1.5792">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.5627"
                                 y3="1.5948"
                                 z3="-1.6935">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.9503"
                                 y3="-1.0309"
                                 z3="0.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.9180"
                                 y3="1.1077"
                                 z3="-1.7928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.2092"
                                 y3="0.2952"
                                 z3="3.6600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.0669"
                                 y3="-0.7529"
                                 z3="-0.7193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-7.0509"
                                 y3="0.3057"
                                 z3="-1.6438">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.7086"
                                 y3="-1.8544"
                                 z3="1.3010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2215"
                                 y3="-1.3858"
                                 z3="-1.6878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.0897"
                                 y3="-2.0516"
                                 z3="-0.4898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.5160"
                                 y3="-3.7758"
                                 z3="-2.0351">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7300"
                                 y3="-3.9788"
                                 z3="-0.3300">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.5781"
                                 y3="-1.8760"
                                 z3="-2.5851">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.9287"
                                 y3="-3.5951"
                                 z3="-2.8077">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.5871"
                                 y3="-4.0129"
                                 z3="0.8040">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.1643"
                                 y3="-0.4326"
                                 z3="-1.3767">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.6070"
                                 y3="2.5855"
                                 z3="-0.6715">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.9797"
                                 y3="1.4630"
                                 z3="-1.9458">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.8637"
                                 y3="1.7805"
                                 z3="0.1222">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.8035"
                                 y3="-2.3298"
                                 z3="-2.6141">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.3800"
                                 y3="-1.6216"
                                 z3="2.7873">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.6650"
                                 y3="-1.9314"
                                 z3="1.9804">
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.9778"
                                 y3="-1.8513"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.9074"
                                 y3="1.9239"
                                 z3="-2.5065">
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.4616"
                                 y3="1.3475"
                                 z3="3.5081">
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.3988"
                                 y3="0.0634"
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                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.9609"
                                 y3="-1.3631"
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.6893"
                                 y3="0.2629"
                                 z3="-2.8421">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.1019"
                                 y3="1.9320"
                                 z3="-3.0605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a59" order="S"/>
                           <bond atomRefs2="a12 a60" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 23 F 1 N 6 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">483.3031031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H23FN6O5/c1-11(34)31(15-3-5-17-13(8-15)6-12-7-14(26)2-4-16(12)17)25-28-21-22(29-24(27)30-23(21)36)32(25)20-9-18(35)19(10-33)37-20/h2-5,7-8,18-20,29,33,35H,6,9-10,27H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,29,33,31,24,34,25,14,17,30,27,22,37,21,26,23,15,16,13,20,19,28,32,18,1,12,9,10,11,8,7,4,6,3,5,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,34.1,36.1/rA:60FOOOO1O1NNN2NN2NCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s7;s13;s3s14;s2s15;s4s16;s7s8s9;s7s10;s9s19;s8;;s22;s22;s21s22;s23;s24s26;s5s11s20;s21;s6s8;s23s29;s10s11s12;s26;s27;s30;s33;s1s34s36;s13;s14;s14;s15;s16;s17;s17;s3;s10;s24;s24;s25;s4;s29;s31;s33;s34;s35;s35;s35;s36;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1542582 0.0554430 0.0530702</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9536 -10.6947 -7.8109</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.1395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-206.6211 -248.1981 -206.7407</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.1917 -30.8489 3.8188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8989 -27.6781 13.7793 -31.1917 -30.8489 3.8188</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">236.9221 -126.8368 -127.0187 -150.1525 -135.9084 -85.0138 146.5751 -19.7677 -3.0992 59.6588</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19310.9560 -5754.7745 -3987.5472 283.4679 -1655.3107 -647.8764 16.0947 -184.1752 108.9739 -4145.1333 -3264.3406 -1270.9835 86.0890 -4.2338 -99.0909</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-7.965296"
                                 y3="0.376402"
                                 z3="-2.762415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.378115"
                                 y3="-2.14254"
                                 z3="-0.110954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.479138"
                                 y3="-4.646827"
                                 z3="0.087512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.428862"
                                 y3="-1.919828"
                                 z3="-2.711394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.261777"
                                 y3="4.397677"
                                 z3="-0.328543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.116397"
                                 y3="-0.149302"
                                 z3="4.396775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.265194"
                                 y3="-0.10271"
                                 z3="0.507918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.461412"
                                 y3="0.284672"
                                 z3="2.159281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.753427"
                                 y3="2.069527"
                                 z3="1.047895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.164057"
                                 y3="0.397047"
                                 z3="-1.064807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.617635"
                                 y3="2.766412"
                                 z3="-1.350725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.937513"
                                 y3="1.14507"
                                 z3="-2.423167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.188264"
                                 y3="-1.582175"
                                 z3="0.560102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.955342"
                                 y3="-2.197353"
                                 z3="-0.153924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.508567"
                                 y3="-3.487869"
                                 z3="-0.807549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.953344"
                                 y3="-3.089059"
                                 z3="-1.190097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.052161"
                                 y3="-2.437715"
                                 z3="-2.573706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.448922"
                                 y3="0.787632"
                                 z3="1.275691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.135747"
                                 y3="0.719382"
                                 z3="-0.201833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.809062"
                                 y3="2.052942"
                                 z3="0.124248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.87725"
                                 y3="0.072867"
                                 z3="1.628037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.604471"
                                 y3="0.691891"
                                 z3="0.034782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.440358"
                                 y3="-0.35598"
                                 z3="0.52706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.322465"
                                 y3="1.457377"
                                 z3="-1.070738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.331494"
                                 y3="0.915578"
                                 z3="0.578391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.709009"
                                 y3="-0.33813"
                                 z3="-0.223012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.656049"
                                 y3="0.727648"
                                 z3="-1.175815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.533652"
                                 y3="3.17934"
                                 z3="-0.503088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.703745"
                                 y3="-0.968918"
                                 z3="2.127863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.744489"
                                 y3="0.233957"
                                 z3="3.563023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.987443"
                                 y3="-1.181009"
                                 z3="1.579802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.883767"
                                 y3="1.489781"
                                 z3="-1.583982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.856886"
                                 y3="-1.1567"
                                 z3="-0.125641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.739172"
                                 y3="0.98211"
                                 z3="-2.034086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.142895"
                                 y3="0.680515"
                                 z3="3.967837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-6.953781"
                                 y3="-0.913364"
                                 z3="-0.98329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.864196"
                                 y3="0.143406"
                                 z3="-1.90967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.231994"
                                 y3="-1.868792"
                                 z3="1.627683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.574826"
                                 y3="-1.49959"
                                 z3="-0.91987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.130172"
                                 y3="-2.421902"
                                 z3="0.537524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.911157"
                                 y3="-3.810677"
                                 z3="-1.674712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.64522"
                                 y3="-3.945159"
                                 z3="-1.128158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.32065"
                                 y3="-1.610603"
                                 z3="-2.68469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.849437"
                                 y3="-3.207721"
                                 z3="-3.344505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.015255"
                                 y3="-4.457735"
                                 z3="0.900299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.360694"
                                 y3="-0.571241"
                                 z3="-1.371756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.457618"
                                 y3="2.524693"
                                 z3="-0.807576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.762206"
                                 y3="1.439587"
                                 z3="-2.025834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.699797"
                                 y3="1.74019"
                                 z3="0.232227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.556905"
                                 y3="-1.55405"
                                 z3="-3.622828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.352876"
                                 y3="-1.58389"
                                 z3="2.958123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.618128"
                                 y3="-1.981805"
                                 z3="1.981054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.909181"
                                 y3="-1.971575"
                                 z3="0.603924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.734798"
                                 y3="1.790179"
                                 z3="-2.771528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.257889"
                                 y3="1.766786"
                                 z3="3.804861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.935685"
                                 y3="0.180125"
                                 z3="3.382545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.276017"
                                 y3="0.45431"
                                 z3="5.035684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.862719"
                                 y3="-1.52031"
                                 z3="-0.942741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.369584"
                                 y3="0.223843"
                                 z3="-2.374693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.480307"
                                 y3="1.92898"
                                 z3="-2.781115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a59" order="S"/>
                           <bond atomRefs2="a12 a60" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 23 F 1 N 6 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">483.3031031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H23FN6O5/c1-11(34)31(15-3-5-17-13(8-15)6-12-7-14(26)2-4-16(12)17)25-28-21-22(29-24(27)30-23(21)36)32(25)20-9-18(35)19(10-33)37-20/h2-5,7-8,18-20,29,33,35H,6,9-10,27H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,29,33,31,24,34,25,14,17,30,27,22,37,21,26,23,15,16,13,20,19,28,32,18,1,12,9,10,11,8,7,4,6,3,5,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,34.1,36.1/rA:60FOOOO1O1NNN2NN2NCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s7;s13;s3s14;s2s15;s4s16;s7s8s9;s7s10;s9s19;s8;;s22;s22;s21s22;s23;s24s26;s5s11s20;s21;s6s8;s23s29;s10s11s12;s26;s27;s30;s33;s1s34s36;s13;s14;s14;s15;s16;s17;s17;s3;s10;s24;s24;s25;s4;s29;s31;s33;s34;s35;s35;s35;s36;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1440058 0.0553921 0.0542889</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= 378 378 380 382 384 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36046 NPrTT= 187201 LenC2= 27832 LenP2D= 82520.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 416 RedAO= T EigKep= 2.74D-04 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 379 379 380 381 381 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">-1767.94919926500</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1766.89267862388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.056520641120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.22530569361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.332627069731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.55707857164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331772878031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.64311544021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086036868574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.68568081344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042565373230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69096049609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005279682646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69189669220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000936196110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69202465715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127964954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69205034573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025688575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69196700415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083341576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207301569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106011536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69205634090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016674790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207424862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017907723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207511652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000867904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207512719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207512758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207512765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.69207512771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1768.69207513</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">1.763657565170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.227693368370e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.671931830185e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      542830 IEndB=      542830 NGot=   939524096 MDV=   939171379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939171379 LenY=   938997882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.94891320e+00 -4.20761894e+00 -3.07306078e+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">9 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041569425 0.008722579 -0.028229198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016183353 0.016023448 0.012256173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015098430 -0.030835308 -0.001020581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024563913 0.011536428 0.018937528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004725510 0.056227709 0.009207805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033587113 -0.013202708 0.016643944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020424907 -0.040471923 -0.019827363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040218142 -0.000484303 0.012666321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002580598 0.041903674 0.003779515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024450725 -0.008848455 -0.027632470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018579897 -0.004539020 -0.018777816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009614572 -0.003166188 -0.011141474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015425679 0.010111506 0.014020425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006681169 0.014279784 -0.010774687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990297 0.000084216 -0.001896745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016673422 -0.005231096 -0.024484769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013685337 -0.018402357 -0.008243643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085588311 -0.035108667 0.072224453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004551255 -0.007074680 -0.004711963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018444188 0.031303524 -0.013788107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009133343 -0.005293056 0.004978414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882161 0.003639502 -0.006144801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004546992 0.004788412 -0.005110496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085864 -0.010027462 0.007080991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004484371 0.008443454 -0.010964646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006128990 0.003914711 -0.000434353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430083 0.005029796 -0.001553190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208199 -0.023689705 0.001553943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144491 -0.015167931 0.005361024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021584500 0.011735518 -0.008543944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004142073 -0.005518347 0.007240536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265547 0.011103471 -0.000844998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008881063 -0.006301885 0.000988032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002233029 0.008547201 -0.008690253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458820 0.000980228 0.002744158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013896148 -0.005752399 -0.001844004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034347332 -0.014007631 0.029324960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008869155 0.003057316 0.007933890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158337 0.006846357 -0.003353698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003491349 -0.003267545 -0.000179753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446913 -0.004533195 -0.002442091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001557743 -0.006903426 -0.001782789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014585597 0.007624773 -0.004060458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008649345 -0.009418921 -0.005840907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002841896 0.000403866 0.017520073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004270461 -0.010637447 0.006762479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142148 0.009091856 -0.003382148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003751163 0.006240679 -0.007129634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007675531 0.004550658 0.001790784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016053868 0.000132118 -0.010914997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004688628 0.002009454 0.004488810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003455121 -0.005165558 0.002807855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731355 -0.005100767 0.004358636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514970 0.005330479 -0.005240196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589349 0.005259233 -0.004960087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008288092 -0.000467398 -0.006688177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003134242 -0.001904649 0.003190327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005977795 -0.002049297 -0.001028700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425869 -0.002209784 0.000776790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904764 0.005859161 0.003025269</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085588311</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015687915</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">-1768.76051368476</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054008115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026396394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76053920045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000880702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054032219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001121743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054035291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054036677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054036812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054036834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76054036823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000114</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">-1768.76054037</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">1.760675758869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.217635643206e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.623998103709e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      542830 IEndB=      542830 NGot=   939524096 MDV=   939171379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939171379 LenY=   938997882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string" dictRef="x:label" size="416">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="416">-24.274429 -18.826778 -18.823630 -18.800302 -18.753998 -18.713154 -14.093038 -14.065483 -14.063948 -14.035295 -14.012830 -13.981807 -10.043977 -10.030640 -10.021778 -10.010533 -10.007254 -10.005350 -10.004824 -10.003516 -9.994247 -9.986507 -9.963613 -9.946814 -9.937536 -9.931722 -9.926419 -9.924953 -9.924537 -9.923321 -9.923223 -9.923202 -9.922437 -9.919141 -9.916710 -9.916436 -9.907478 -1.101980 -1.013097 -0.988969 -0.980747 -0.968541 -0.963847 -0.940058 -0.915619 -0.884882 -0.852543 -0.843083 -0.823316 -0.808061 -0.784536 -0.763559 -0.745502 -0.743888 -0.713120 -0.703397 -0.692969 -0.686457 -0.668288 -0.653851 -0.643069 -0.616711 -0.612718 -0.608469 -0.592096 -0.585934 -0.579059 -0.563457 -0.551053 -0.540807 -0.535661 -0.529232 -0.525556 -0.516914 -0.499666 -0.497465 -0.481193 -0.479955 -0.477358 -0.468439 -0.466618 -0.456970 -0.456750 -0.452636 -0.440800 -0.437008 -0.430950 -0.425714 -0.422972 -0.414866 -0.412377 -0.410532 -0.409878 -0.404992 -0.403118 -0.389214 -0.388962 -0.382170 -0.379579 -0.375033 -0.372297 -0.367556 -0.358029 -0.356847 -0.354670 -0.346176 -0.339665 -0.337897 -0.334596 -0.331835 -0.330852 -0.329309 -0.318320 -0.315128 -0.310167 -0.303797 -0.295022 -0.288059 -0.283272 -0.277809 -0.261365 -0.256698 -0.243565 -0.241260 -0.240196 -0.235620 -0.221458 -0.217255 -0.214867 -0.200572 -0.193883 -0.179667 -0.076184 -0.062195 -0.056780 -0.045389 -0.041977 -0.038155 -0.031419 -0.019755 -0.008837 -0.006491 0.013675 0.022771 0.039550 0.043791 0.048467 0.052692 0.058213 0.064443 0.071864 0.076412 0.083319 0.085515 0.089944 0.091090 0.091817 0.098349 0.100300 0.107454 0.108462 0.115610 0.118103 0.119525 0.122572 0.125023 0.126155 0.133920 0.137608 0.141445 0.150030 0.152735 0.153818 0.161377 0.163887 0.169138 0.171074 0.173396 0.174718 0.177086 0.180390 0.183488 0.190247 0.192658 0.194180 0.207933 0.208269 0.212929 0.218534 0.219945 0.226955 0.230896 0.235958 0.239898 0.241508 0.245702 0.253428 0.255627 0.259462 0.261847 0.270314 0.270712 0.277055 0.279831 0.283689 0.285559 0.290641 0.291645 0.293540 0.300230 0.304027 0.310166 0.315243 0.317991 0.318373 0.321470 0.328386 0.331651 0.335560 0.337649 0.339393 0.345530 0.347185 0.349958 0.352682 0.355973 0.359004 0.361789 0.365548 0.369246 0.378324 0.378949 0.382139 0.384279 0.390606 0.394475 0.395334 0.398974 0.399682 0.402073 0.410106 0.414010 0.416389 0.419756 0.423248 0.429557 0.435023 0.438435 0.439899 0.442639 0.452036 0.457820 0.463975 0.473891 0.474346 0.480220 0.487119 0.488565 0.497389 0.503823 0.509378 0.513094 0.517390 0.520978 0.527264 0.532673 0.539933 0.542377 0.550932 0.563510 0.569023 0.579388 0.581493 0.593611 0.599138 0.604689 0.613835 0.618050 0.621322 0.631077 0.633193 0.644814 0.647434 0.662441 0.670264 0.679992 0.683618 0.690892 0.699734 0.701756 0.713674 0.725953 0.729473 0.737927 0.745258 0.764975 0.775569 0.779888 0.781707 0.798842 0.806006 0.809275 0.824167 0.828827 0.834652 0.841980 0.846397 0.848025 0.860983 0.870653 0.878823 0.889434 0.892153 0.896237 0.901709 0.909044 0.916487 0.917008 0.925656 0.930924 0.945491 0.947603 0.950510 0.951829 0.956227 0.968531 0.976977 0.983717 0.988319 0.996808 1.004808 1.015630 1.021839 1.028660 1.038334 1.051346 1.065498 1.072523 1.083633 1.089171 1.094507 1.102346 1.104359 1.110965 1.114967 1.123181 1.130528 1.146919 1.158127 1.163530 1.173689 1.181183 1.188038 1.202598 1.228666 1.235233 1.258570 1.275606 1.299477 1.303692 1.317322 1.329998 1.348323 1.390667 1.406582 1.416729 1.444759 1.448500 1.459316 1.487018 1.532163 1.537631 1.575011 1.633241 1.649610 1.692389 1.749872 1.762230 1.930274 22.269556 22.362292 22.388877 22.421075 22.427352 22.432406 22.475782 22.510985 22.514712 22.541676 22.560288 22.563260 22.574172 22.596246 22.611473 22.623989 22.626364 22.637924 22.665981 22.690560 22.697505 22.727464 22.742280 22.781820 22.812233 31.439252 31.481670 31.508086 31.537630 31.555831 31.575257 41.425078 41.483672 41.515839 41.532715 41.594921 52.989880</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T19:24:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                        y3="0.07286736"
                        z3="1.6280365"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.60447075"
                        y3="0.69189086"
                        z3="0.03478241"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.44035789"
                        y3="-0.35597954"
                        z3="0.52705983"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.32246476"
                        y3="1.45737732"
                        z3="-1.07073815"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.33149409"
                        y3="0.91557839"
                        z3="0.57839099"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.70900906"
                        y3="-0.33812952"
                        z3="-0.223012"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.65604893"
                        y3="0.72764832"
                        z3="-1.17581523"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.53365207"
                        y3="3.1793397"
                        z3="-0.5030885"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.7037447"
                        y3="-0.96891839"
                        z3="2.12786297"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.74448947"
                        y3="0.23395733"
                        z3="3.56302294"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.98744272"
                        y3="-1.1810085"
                        z3="1.57980232"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.88376704"
                        y3="1.48978121"
                        z3="-1.58398217"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.8568861"
                        y3="-1.15669994"
                        z3="-0.12564075"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.73917163"
                        y3="0.98211002"
                        z3="-2.03408578"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.1428947"
                        y3="0.68051514"
                        z3="3.96783743"/>
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                        id="a36"
                        x3="-6.95378117"
                        y3="-0.91336448"
                        z3="-0.98328951"/>
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                        id="a37"
                        x3="-6.86419593"
                        y3="0.14340615"
                        z3="-1.90966958"/>
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                        id="a38"
                        x3="2.23199352"
                        y3="-1.86879215"
                        z3="1.6276835"/>
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                        x3="0.57482567"
                        y3="-1.49959006"
                        z3="-0.91986969"/>
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                        x3="0.13017174"
                        y3="-2.42190225"
                        z3="0.53752431"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.91115682"
                        y3="-3.81067695"
                        z3="-1.67471224"/>
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                        x3="3.6452204"
                        y3="-3.94515897"
                        z3="-1.12815794"/>
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                        id="a43"
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                        y3="-1.61060255"
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                        y3="-3.20772147"
                        z3="-3.34450536"/>
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                        x3="2.0152554"
                        y3="-4.45773465"
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                        x3="4.36069409"
                        y3="-0.57124138"
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                        id="a47"
                        x3="-3.45761778"
                        y3="2.52469294"
                        z3="-0.80757631"/>
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                        id="a48"
                        x3="-2.76220616"
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                        z3="-2.0258339"/>
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                        y3="-1.55405035"
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                        id="a51"
                        x3="-1.35287592"
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                        x3="-3.61812816"
                        y3="-1.98180467"
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                        x3="-5.90918149"
                        y3="-1.97157533"
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                        x3="-5.73479816"
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                        x3="2.25788926"
                        y3="1.76678563"
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                        x3="2.9356852"
                        y3="0.18012468"
                        z3="3.38254461"/>
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                        id="a57"
                        x3="2.27601713"
                        y3="0.45431034"
                        z3="5.03568419"/>
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                        id="a58"
                        x3="-7.86271943"
                        y3="-1.5203095"
                        z3="-0.9427413"/>
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                        id="a59"
                        x3="6.36958443"
                        y3="0.22384273"
                        z3="-2.37469327"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.48030692"
                        y3="1.9289802"
                        z3="-2.78111488"/>
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               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a59" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">483.3031031999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H23FN6O5/c1-11(34)31(15-3-5-17-13(8-15)6-12-7-14(26)2-4-16(12)17)25-28-21-22(29-24(27)30-23(21)36)32(25)20-9-18(35)19(10-33)37-20/h2-5,7-8,18-20,29,33,35H,6,9-10,27H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,29,33,31,24,34,25,14,17,30,27,22,37,21,26,23,15,16,13,20,19,28,32,18,1,12,9,10,11,8,7,4,6,3,5,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,34.1,36.1/rA:60FOOOO1O1NNN2NN2NCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s7;s13;s3s14;s2s15;s4s16;s7s8s9;s7s10;s9s19;s8;;s22;s22;s21s22;s23;s24s26;s5s11s20;s21;s6s8;s23s29;s10s11s12;s26;s27;s30;s33;s1s34s36;s13;s14;s14;s15;s16;s17;s17;s3;s10;s24;s24;s25;s4;s29;s31;s33;s34;s35;s35;s35;s36;s12;s12;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178955</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H23FN6O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-7.9653"
                        y3="0.3764"
                        z3="-2.76242"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37812"
                        y3="-2.14254"
                        z3="-0.11095"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.47914"
                        y3="-4.64683"
                        z3="0.08751"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.42886"
                        y3="-1.91983"
                        z3="-2.71139"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.26178"
                        y3="4.39768"
                        z3="-0.32854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.1164"
                        y3="-0.1493"
                        z3="4.39677"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.26519"
                        y3="-0.10271"
                        z3="0.50792"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.46141"
                        y3="0.28467"
                        z3="2.15928"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.75343"
                        y3="2.06953"
                        z3="1.0479"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.16406"
                        y3="0.39705"
                        z3="-1.06481"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.61763"
                        y3="2.76641"
                        z3="-1.35073"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.93751"
                        y3="1.14507"
                        z3="-2.42317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18826"
                        y3="-1.58218"
                        z3="0.5601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.95534"
                        y3="-2.19735"
                        z3="-0.15392"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.50857"
                        y3="-3.48787"
                        z3="-0.80755"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.95334"
                        y3="-3.08906"
                        z3="-1.1901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.05216"
                        y3="-2.43772"
                        z3="-2.57371"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.44892"
                        y3="0.78763"
                        z3="1.27569"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.13575"
                        y3="0.71938"
                        z3="-0.20183"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.80906"
                        y3="2.05294"
                        z3="0.12425"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.87725"
                        y3="0.07287"
                        z3="1.62804"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.60447"
                        y3="0.69189"
                        z3="0.03478"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.44036"
                        y3="-0.35598"
                        z3="0.52706"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.32247"
                        y3="1.45738"
                        z3="-1.07074"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.33149"
                        y3="0.91558"
                        z3="0.57839"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.70901"
                        y3="-0.33813"
                        z3="-0.22301"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.65605"
                        y3="0.72765"
                        z3="-1.17582"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.53365"
                        y3="3.17934"
                        z3="-0.50309"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.70375"
                        y3="-0.96892"
                        z3="2.12786"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.74449"
                        y3="0.23396"
                        z3="3.56302"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.98744"
                        y3="-1.18101"
                        z3="1.5798"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.88377"
                        y3="1.48978"
                        z3="-1.58398"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.85689"
                        y3="-1.1567"
                        z3="-0.12564"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.73917"
                        y3="0.98211"
                        z3="-2.03409"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.1429"
                        y3="0.68052"
                        z3="3.96784"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-6.95378"
                        y3="-0.91336"
                        z3="-0.98329"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.8642"
                        y3="0.14341"
                        z3="-1.90967"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.23199"
                        y3="-1.86879"
                        z3="1.62768"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.57483"
                        y3="-1.49959"
                        z3="-0.91987"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.13017"
                        y3="-2.4219"
                        z3="0.53752"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.91116"
                        y3="-3.81068"
                        z3="-1.67471"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.64522"
                        y3="-3.94516"
                        z3="-1.12816"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.32065"
                        y3="-1.6106"
                        z3="-2.68469"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.84944"
                        y3="-3.20772"
                        z3="-3.34451"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.01525"
                        y3="-4.45774"
                        z3="0.9003"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.36069"
                        y3="-0.57124"
                        z3="-1.37176"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.45762"
                        y3="2.52469"
                        z3="-0.80758"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.76221"
                        y3="1.43959"
                        z3="-2.02583"/>
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                        id="a49"
                        x3="-0.6998"
                        y3="1.74019"
                        z3="0.23223"/>
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                        id="a50"
                        x3="4.55691"
                        y3="-1.55405"
                        z3="-3.62283"/>
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                        id="a51"
                        x3="-1.35288"
                        y3="-1.58389"
                        z3="2.95812"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.61813"
                        y3="-1.98181"
                        z3="1.98105"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.90918"
                        y3="-1.97158"
                        z3="0.60392"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.7348"
                        y3="1.79018"
                        z3="-2.77153"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.25789"
                        y3="1.76679"
                        z3="3.80486"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.93569"
                        y3="0.18013"
                        z3="3.38255"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.27602"
                        y3="0.45431"
                        z3="5.03568"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.86272"
                        y3="-1.52031"
                        z3="-0.94274"/>
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                        id="a59"
                        x3="6.36958"
                        y3="0.22384"
                        z3="-2.37469"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.48031"
                        y3="1.92898"
                        z3="-2.78112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a59" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C 25 H 23 F 1 N 6 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">483.3031031999996</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/C25H23FN6O5/c1-11(34)31(15-3-5-17-13(8-15)6-12-7-14(26)2-4-16(12)17)25-28-21-22(29-24(27)30-23(21)36)32(25)20-9-18(35)19(10-33)37-20/h2-5,7-8,18-20,29,33,35H,6,9-10,27H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,29,33,31,24,34,25,14,17,30,27,22,37,21,26,23,15,16,13,20,19,28,32,18,1,12,9,10,11,8,7,4,6,3,5,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,34.1,36.1/rA:60FOOOO1O1NNN2NN2NCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s7;s13;s3s14;s2s15;s4s16;s7s8s9;s7s10;s9s19;s8;;s22;s22;s21s22;s23;s24s26;s5s11s20;s21;s6s8;s23s29;s10s11s12;s26;s27;s30;s33;s1s34s36;s13;s14;s14;s15;s16;s17;s17;s3;s10;s24;s24;s25;s4;s29;s31;s33;s34;s35;s35;s35;s36;s12;s12;/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-10291.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=000178955-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178955</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">19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000222 0.000067 0.086064 0.022311</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.362934e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4022.9220420516</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">980</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">132</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">C25H23FN6O5</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="F"
                                 id="a1"
                                 x3="8.158277"
                                 y3="0.117376"
                                 z3="-2.657795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.143606"
                                 y3="2.054058"
                                 z3="0.592588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.171397"
                                 y3="4.298019"
                                 z3="1.588574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.157872"
                                 y3="2.706046"
                                 z3="-1.949485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.226591"
                                 y3="-4.077656"
                                 z3="-1.694444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.212848"
                                 y3="-1.388452"
                                 z3="4.251491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.104803"
                                 y3="-0.113945"
                                 z3="0.536457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.341288"
                                 y3="-1.068385"
                                 z3="1.988956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.669592"
                                 y3="-2.361507"
                                 z3="0.359959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.992145"
                                 y3="-0.021774"
                                 z3="-1.12437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.514224"
                                 y3="-2.160152"
                                 z3="-2.15206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.76538"
                                 y3="-0.237319"
                                 z3="-2.660275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.982896"
                                 y3="1.268595"
                                 z3="1.057206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.71992"
                                 y3="2.035751"
                                 z3="0.583144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.222039"
                                 y3="3.485445"
                                 z3="0.371059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.672006"
                                 y3="3.279209"
                                 z3="-0.126771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.768221"
                                 y3="3.1053"
                                 z3="-1.646273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.329264"
                                 y3="-1.229869"
                                 z3="0.985611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.988649"
                                 y3="-0.637116"
                                 z3="-0.402986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.708882"
                                 y3="-2.01563"
                                 z3="-0.516403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.01185"
                                 y3="-0.745188"
                                 z3="1.560399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.744996"
                                 y3="-0.885068"
                                 z3="-0.137123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.604774"
                                 y3="-0.077641"
                                 z3="0.667814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.456978"
                                 y3="-1.28381"
                                 z3="-1.424657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.456931"
                                 y3="-1.225728"
                                 z3="0.299749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.884418"
                                 y3="0.099943"
                                 z3="-0.041677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.814098"
                                 y3="-0.605173"
                                 z3="-1.284411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.457646"
                                 y3="-2.858383"
                                 z3="-1.473729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.861928"
                                 y3="0.054398"
                                 z3="2.370501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.645689"
                                 y3="-1.456746"
                                 z3="3.334211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.160421"
                                 y3="0.385115"
                                 z3="1.925779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.736767"
                                 y3="-0.867181"
                                 z3="-1.968418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.055373"
                                 y3="0.804834"
                                 z3="0.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.902769"
                                 y3="-0.61096"
                                 z3="-2.172835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.063736"
                                 y3="-1.960114"
                                 z3="3.567861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="7.158142"
                                 y3="0.808914"
                                 z3="-0.566515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="7.051065"
                                 y3="0.105203"
                                 z3="-1.781543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.035257"
                                 y3="1.202319"
                                 z3="2.160228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.348688"
                                 y3="1.604921"
                                 z3="-0.362854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.100341"
                                 y3="2.00014"
                                 z3="1.314808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.600733"
                                 y3="4.046268"
                                 z3="-0.344854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.337924"
                                 y3="4.094634"
                                 z3="0.200447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.060987"
                                 y3="2.331559"
                                 z3="-2.010532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.529073"
                                 y3="4.072879"
                                 z3="-2.130769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.726407"
                                 y3="3.879054"
                                 z3="2.295845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.153587"
                                 y3="1.00006"
                                 z3="-1.108321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.554623"
                                 y3="-2.383425"
                                 z3="-1.514083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.913314"
                                 y3="-0.94395"
                                 z3="-2.327618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.80574"
                                 y3="-1.875134"
                                 z3="-0.294454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.282199"
                                 y3="2.653629"
                                 z3="-2.930655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.516701"
                                 y3="0.385314"
                                 z3="3.351288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.808957"
                                 y3="0.99448"
                                 z3="2.56462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.120916"
                                 y3="1.343205"
                                 z3="1.268953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.885458"
                                 y3="-1.142038"
                                 z3="-3.129116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.209669"
                                 y3="-2.933566"
                                 z3="3.066998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.8309"
                                 y3="-1.272489"
                                 z3="3.167729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.207312"
                                 y3="-2.080618"
                                 z3="4.651398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.084676"
                                 y3="1.339629"
                                 z3="-0.32972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.169412"
                                 y3="0.635097"
                                 z3="-2.323611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.326267"
                                 y3="-0.847493"
                                 z3="-3.252187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a59" order="S"/>
                           <bond atomRefs2="a12 a60" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 23 F 1 N 6 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">483.3031031999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H23FN6O5/c1-11(34)31(15-3-5-17-13(8-15)6-12-7-14(26)2-4-16(12)17)25-28-21-22(29-24(27)30-23(21)36)32(25)20-9-18(35)19(10-33)37-20/h2-5,7-8,18-20,29,33,35H,6,9-10,27H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,29,33,31,24,34,25,14,17,30,27,22,37,21,26,23,15,16,13,20,19,28,32,18,1,12,9,10,11,8,7,4,6,3,5,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,28.2,30.2,34.1,36.1/rA:60FOOOO1O1NNN2NN2NCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2s7;s13;s3s14;s2s15;s4s16;s7s8s9;s7s10;s9s19;s8;;s22;s22;s21s22;s23;s24s26;s5s11s20;s21;s6s8;s23s29;s10s11s12;s26;s27;s30;s33;s1s34s36;s13;s14;s14;s15;s16;s17;s17;s3;s10;s24;s24;s25;s4;s29;s31;s33;s34;s35;s35;s35;s36;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1440058 0.0553921 0.0542889</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36046 NPrTT= 187201 LenC2= 27832 LenP2D= 82520.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 416 RedAO= T EigKep= 2.74D-04 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 382 383 383 386 387 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">-1768.06707034744</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1766.87824459054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.188825756903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.14821592737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.269971336837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.66163181221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.513415884842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.68765888680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026027074588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.75493290543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067274018627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.75971599021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004783084777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76011234182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396351610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76035663038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244288560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76043087285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074242474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76046735868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036485828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76047912151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011762829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76043701992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042101584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052629679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089276871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052190568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004391110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052670869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004803008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052688306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052688548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052688588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052688605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76052688606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1768.76052689</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.760675717716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.217635606194e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.623997775283e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      543514 IEndB=      543514 NGot=   939524096 MDV=   939170695</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939170695 LenY=   938997198</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= 939523076 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= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 8.39D+02 1.42D+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= 3.75D-14 1.00D-09 XBig12= 3.26D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 1.49D+00 8.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 1.46D-03 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 3.85D-07 4.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 5.40D-11 5.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 1.38D-14 1.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 912 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 348.23 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">445.649 35.744 282.473 -2.400 21.495 316.574</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">721.818 60.524 574.847 -3.705 90.916 632.670</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">PT16261.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T20:32:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-24.27443 -18.82678 -18.82362 -18.80030 -18.75399 -18.71316 -14.09304 -14.06548 -14.06395 -14.03530 -14.01283 -13.98182 -10.04397 -10.03064 -10.02177 -10.01052 -10.00727 -10.00535 -10.00483 -10.00351 -9.99425 -9.98651 -9.96362 -9.94682 -9.93755 -9.93173 -9.92642 -9.92496 -9.92454 -9.92332 -9.92323 -9.92320 -9.92244 -9.91914 -9.91671 -9.91644 -9.90748 -1.10198 -1.01309 -0.98897 -0.98075 -0.96854 -0.96385 -0.94006 -0.91562 -0.88488 -0.85255 -0.84309 -0.82332 -0.80807 -0.78454 -0.76356 -0.74550 -0.74389 -0.71312 -0.70340 -0.69297 -0.68646 -0.66829 -0.65385 -0.64307 -0.61671 -0.61272 -0.60847 -0.59210 -0.58593 -0.57906 -0.56346 -0.55106 -0.54081 -0.53566 -0.52923 -0.52556 -0.51692 -0.49967 -0.49747 -0.48120 -0.47996 -0.47736 -0.46844 -0.46662 -0.45697 -0.45675 -0.45264 -0.44080 -0.43701 -0.43095 -0.42572 -0.42297 -0.41487 -0.41238 -0.41053 -0.40988 -0.40499 -0.40312 -0.38921 -0.38896 -0.38217 -0.37958 -0.37504 -0.37230 -0.36756 -0.35803 -0.35685 -0.35467 -0.34618 -0.33967 -0.33790 -0.33460 -0.33184 -0.33085 -0.32931 -0.31832 -0.31513 -0.31017 -0.30380 -0.29503 -0.28806 -0.28327 -0.27781 -0.26136 -0.25670 -0.24356 -0.24126 -0.24020 -0.23562 -0.22146 -0.21726 -0.21487 -0.20057 -0.19389 -0.17967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.07618 -0.06219 -0.05678 -0.04539 -0.04198 -0.03816 -0.03142 -0.01976 -0.00884 -0.00649 0.01368 0.02277 0.03955 0.04379 0.04847 0.05270 0.05822 0.06443 0.07185 0.07641 0.08332 0.08552 0.08994 0.09109 0.09182 0.09836 0.10031 0.10746 0.10846 0.11561 0.11809 0.11952 0.12257 0.12503 0.12615 0.13391 0.13762 0.14144 0.15002 0.15273 0.15383 0.16138 0.16388 0.16913 0.17108 0.17339 0.17472 0.17708 0.18039 0.18349 0.19024 0.19264 0.19416 0.20793 0.20827 0.21293 0.21848 0.21993 0.22697 0.23089 0.23595 0.23991 0.24150 0.24569 0.25342 0.25563 0.25946 0.26184 0.27029 0.27072 0.27705 0.27984 0.28370 0.28554 0.29065 0.29160 0.29353 0.30023 0.30401 0.31013 0.31525 0.31799 0.31837 0.32147 0.32839 0.33164 0.33556 0.33765 0.33939 0.34552 0.34718 0.34995 0.35266 0.35595 0.35902 0.36177 0.36555 0.36923 0.37831 0.37892 0.38214 0.38427 0.39062 0.39448 0.39532 0.39894 0.39969 0.40207 0.41011 0.41401 0.41639 0.41975 0.42324 0.42955 0.43501 0.43842 0.43989 0.44263 0.45202 0.45778 0.46394 0.47391 0.47433 0.48019 0.48711 0.48857 0.49738 0.50381 0.50940 0.51308 0.51740 0.52096 0.52724 0.53267 0.53992 0.54237 0.55094 0.56350 0.56901 0.57939 0.58148 0.59360 0.59914 0.60468 0.61382 0.61806 0.62131 0.63107 0.63319 0.64479 0.64742 0.66244 0.67023 0.68000 0.68363 0.69084 0.69975 0.70179 0.71371 0.72597 0.72946 0.73794 0.74526 0.76498 0.77558 0.77990 0.78171 0.79883 0.80600 0.80927 0.82416 0.82883 0.83466 0.84195 0.84641 0.84803 0.86099 0.87063 0.87884 0.88945 0.89216 0.89623 0.90172 0.90905 0.91648 0.91701 0.92566 0.93093 0.94549 0.94760 0.95050 0.95183 0.95623 0.96853 0.97696 0.98371 0.98832 0.99679 1.00480 1.01564 1.02184 1.02865 1.03834 1.05134 1.06550 1.07253 1.08363 1.08916 1.09451 1.10234 1.10435 1.11096 1.11495 1.12320 1.13053 1.14692 1.15810 1.16352 1.17367 1.18119 1.18799 1.20261 1.22865 1.23523 1.25857 1.27559 1.29948 1.30369 1.31733 1.33000 1.34832 1.39066 1.40657 1.41675 1.44474 1.44849 1.45934 1.48702 1.53216 1.53759 1.57502 1.63324 1.64964 1.69239 1.74989 1.76224 1.93028 22.26955 22.36229 22.38888 22.42107 22.42735 22.43240 22.47579 22.51099 22.51471 22.54168 22.56028 22.56325 22.57417 22.59624 22.61147 22.62399 22.62636 22.63792 22.66598 22.69055 22.69750 22.72746 22.74228 22.78182 22.81223 31.43925 31.48167 31.50808 31.53762 31.55583 31.57526 41.42507 41.48367 41.51585 41.53272 41.59492 52.98988</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">F O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.207277 -0.289516 -0.418867 -0.478911 -0.217695 -0.230539 -0.207196 -0.283341 0.031641 -0.446555 -0.044923 -0.630215 -0.060465 -0.524258 -0.151013 -0.086620 -0.365009 -0.005054 0.343801 -0.144874 0.441651 0.307831 0.188513 -0.690930 -0.559122 0.198757 0.296152 -0.017109 -0.398421 0.182140 -0.410392 0.119410 -0.363516 -0.583814 -0.762945 -0.387674 0.344923 0.255232 0.248334 0.316083 0.257976 0.288037 0.226135 0.234469 0.352727 0.415480 0.260868 0.245046 0.294128 0.373558 0.287769 0.243341 0.246091 0.271158 0.286694 0.231408 0.259751 0.255514 0.313682 0.347951</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">F O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.207277 -0.289516 -0.066140 -0.105353 -0.217695 -0.230539 -0.207196 -0.283341 0.031641 -0.031075 -0.044923 0.031418 0.194767 0.040159 0.106963 0.201418 0.095595 -0.005054 0.343801 -0.144874 0.441651 0.307831 0.188513 -0.185017 -0.264994 0.198757 0.296152 -0.017109 -0.110652 0.182140 -0.167051 0.119410 -0.117425 -0.312655 0.014908 -0.132161 0.344923</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.44934186e+00 4.78627534e+00 -7.48211030e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.45649173e+02 3.57440982e+01 2.82472870e+02 -2.40044099e+00 2.14950088e+01 3.16574006e+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">-3.7811 -0.0008 0.0003 0.0006 2.2947 4.8076 9.7312 17.7596 29.0580</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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