<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102071</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-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="-5.2530"
                        y3="2.5716"
                        z3="2.1425"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.5439"
                        y3="0.4601"
                        z3="2.5436"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.7677"
                        y3="1.1275"
                        z3="1.4814"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.2549"
                        y3="2.5678"
                        z3="-2.1464"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.5464"
                        y3="0.4555"
                        z3="-2.5434"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.7690"
                        y3="1.1248"
                        z3="-1.4843"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.6330"
                        y3="-1.2158"
                        z3="-0.3426"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.6325"
                        y3="-1.2153"
                        z3="0.3439"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4605"
                        y3="-2.3599"
                        z3="-0.2745"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4602"
                        y3="-2.3596"
                        z3="0.2757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7351"
                        y3="-1.0967"
                        z3="0.2066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7352"
                        y3="-3.6221"
                        z3="0.2090"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7352"
                        y3="-1.0973"
                        z3="-0.2082"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7350"
                        y3="-3.6224"
                        z3="-0.2060"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9137"
                        y3="-2.3597"
                        z3="0.1960"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9138"
                        y3="-2.3602"
                        z3="-0.1935"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.0172"
                        y3="-1.2071"
                        z3="0.1126"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.0173"
                        y3="-1.2074"
                        z3="-0.1101"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.7767"
                        y3="-0.0227"
                        z3="-0.4235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.7762"
                        y3="-0.0221"
                        z3="0.4247"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.8186"
                        y3="1.1812"
                        z3="0.2796"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.8187"
                        y3="1.1807"
                        z3="-0.2806"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.4439"
                        y3="-0.1419"
                        z3="-1.6427"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.4421"
                        y3="-0.1391"
                        z3="1.6448"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.5277"
                        y3="2.2660"
                        z3="-0.2367"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.5273"
                        y3="2.2664"
                        z3="0.2345"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.1122"
                        y3="1.3327"
                        z3="1.5866"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.1136"
                        y3="1.3299"
                        z3="-1.5885"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.1529"
                        y3="0.9428"
                        z3="-2.1587"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.1507"
                        y3="0.9466"
                        z3="2.1596"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.1949"
                        y3="2.1467"
                        z3="-1.4557"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.1932"
                        y3="2.1492"
                        z3="1.4545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.4469"
                        y3="-2.3670"
                        z3="-1.3738"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.4458"
                        y3="-2.3646"
                        z3="1.3751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.2071"
                        y3="-0.1963"
                        z3="-0.2032"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8004"
                        y3="-1.0201"
                        z3="1.2997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.8012"
                        y3="-3.6962"
                        z3="1.3021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2243"
                        y3="-4.5145"
                        z3="-0.1994"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.8006"
                        y3="-1.0231"
                        z3="-1.3015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.2073"
                        y3="-0.1960"
                        z3="0.1996"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.2241"
                        y3="-4.5142"
                        z3="0.2040"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.8011"
                        y3="-3.6983"
                        z3="-1.2989"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.3974"
                        y3="-3.2895"
                        z3="-0.1293"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.9431"
                        y3="-2.3408"
                        z3="1.2929"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.3972"
                        y3="-3.2893"
                        z3="0.1338"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.9441"
                        y3="-2.3430"
                        z3="-1.2904"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.6051"
                        y3="-1.2461"
                        z3="-1.3618"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.6037"
                        y3="-1.2439"
                        z3="1.3631"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.0707"
                        y3="-1.2493"
                        z3="1.2042"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.5218"
                        y3="-2.1225"
                        z3="-0.2270"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.0717"
                        y3="-1.2514"
                        z3="-1.2017"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.5216"
                        y3="-2.1221"
                        z3="0.2316"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.4182"
                        y3="-1.0730"
                        z3="-2.2029"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.4159"
                        y3="-1.0691"
                        z3="2.2067"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.5735"
                        y3="3.2130"
                        z3="0.2940"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.5736"
                        y3="3.2124"
                        z3="-0.2978"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.6718"
                        y3="0.8502"
                        z3="-3.1083"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.6687"
                        y3="0.8557"
                        z3="3.1098"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.7470"
                        y3="2.9911"
                        z3="-1.8578"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.7448"
                        y3="2.9944"
                        z3="1.8557"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 F 6 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.26061919999967</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/C24H28F6N2/c25-23(26,27)21-7-3-1-5-19(21)15-31-13-17-9-11-18(12-10-17)14-32-16-20-6-2-4-8-22(20)24(28,29)30/h1-8,17-18,31-32H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,11,12,13,14,15,16,17,18,9,10,19,20,21,22,27,28,1,2,3,4,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,19.3,20.3,21.3,22.3/rA:60FFFFFFNNCCCCCCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s7;s8;s17;s18;s19;s20;s19;s20;s21;s22;s1s2s3s21;s4s5s6s22;s23;s24;s25s29;s26s30;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s17;s17;s18;s18;s23;s24;s25;s26;s29;s30;s31;s32;/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-29770.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=000102071.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000102071</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 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">27 27 27 28 28 28 15 17 47 16 18 48 11 12 15 33 13 14 16 34 13 35 36 14 37 38 39 40 41 42 43 44 45 46 19 49 50 20 51 52 21 23 22 24 25 27 26 28 29 53 30 54 31 55 32 56 31 57 32 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.3652 1.3652 1.3641 1.3651 1.3652 1.3641 1.4546 1.4572 1.02 1.4547 1.4573 1.02 1.5341 1.5339 1.5275 1.0994 1.534 1.5338 1.5274 1.0995 1.5277 1.0961 1.0977 1.5276 1.0976 1.0965 1.0978 1.0961 1.0966 1.0975 1.0974 1.0975 1.0973 1.0975 1.5057 1.0937 1.099 1.5056 1.0938 1.099 1.3948 1.3949 1.395 1.3949 1.3951 1.4934 1.3951 1.4933 1.3948 1.0869 1.3949 1.0869 1.3948 1.0865 1.3948 1.0865 1.3948 1.0861 1.3947 1.086 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">15 15 17 16 16 18 11 11 11 12 12 15 13 13 13 14 14 16 9 9 9 13 13 35 9 9 9 14 14 37 10 10 10 11 11 39 10 10 10 12 12 41 7 7 7 9 9 43 8 8 8 10 10 45 7 7 7 19 19 49 8 8 8 20 20 51 17 17 21 18 18 22 19 19 25 20 20 26 19 19 29 20 20 30 21 21 31 22 22 32 1 1 1 2 2 3 4 4 4 5 5 6 23 23 31 24 24 32 25 25 29 26 26 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">17 47 47 18 48 48 12 15 33 15 33 33 14 16 34 16 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 9 43 44 43 44 44 10 45 46 45 46 46 19 49 50 49 50 50 20 51 52 51 52 52 21 23 23 22 24 24 25 27 27 26 28 28 29 53 53 30 54 54 31 55 55 32 56 56 2 3 21 3 21 21 5 6 22 6 22 22 31 57 57 32 58 58 29 59 59 30 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">111.0239 109.4556 109.7731 111.017 109.458 109.7709 110.8011 110.6809 108.2431 110.6624 107.6984 108.6488 110.7905 110.6827 108.2383 110.6803 107.7032 108.6394 111.6924 110.8268 109.9757 108.2551 109.1266 106.8195 111.6901 109.9396 109.96 109.1719 109.1431 106.8075 111.6869 109.9761 110.8363 109.1309 108.2507 106.8151 111.6878 109.952 109.9493 109.1365 109.1771 106.8097 110.8851 109.7895 110.0771 109.1423 109.4728 107.401 110.8781 109.7893 110.0758 109.1444 109.4687 107.4119 111.8786 110.9786 109.5506 111.164 108.2745 104.7025 111.8741 110.973 109.5522 111.1663 108.2707 104.7135 120.9729 119.0289 119.9981 120.9681 119.0309 120.001 119.9924 120.9656 119.042 119.9882 120.9692 119.0426 120.0008 120.8211 119.1779 120.001 120.8277 119.1711 120.0062 121.2253 118.7685 120.0033 121.2234 118.7732 105.1887 105.6384 113.5566 105.6397 113.522 112.548 105.1966 105.6391 113.5567 105.6414 113.5113 112.5495 120.0063 120.0004 119.9933 120.0006 120.0021 119.9972 119.9961 120.0172 119.9867 120.0058 120.0114 119.9827</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="168">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">17 17 17 47 47 47 15 15 15 47 47 47 18 18 18 48 48 48 16 16 16 48 48 48 12 12 12 15 15 15 33 33 33 11 11 11 15 15 15 33 33 33 11 11 11 12 12 12 33 33 33 14 14 14 16 16 16 34 34 34 13 13 13 16 16 16 34 34 34 13 13 13 14 14 14 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 7 7 49 49 50 50 8 8 51 51 52 52 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 19 19 27 27 19 19 19 25 25 25 20 20 28 28 20 20 20 26 26 26 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 23 23 57 57 24 24 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">9 43 44 9 43 44 19 49 50 19 49 50 10 45 46 10 45 46 20 51 52 20 51 52 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 7 43 44 7 43 44 7 43 44 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 8 45 46 8 45 46 8 45 46 10 39 40 10 39 40 10 39 40 10 41 42 10 41 42 10 41 42 21 23 21 23 21 23 22 24 22 24 22 24 25 27 25 27 29 53 29 53 26 28 26 28 30 54 30 54 31 55 31 55 1 2 3 1 2 3 32 56 32 56 4 5 6 4 5 6 31 57 31 57 32 58 32 58 29 59 29 59 30 60 30 60 25 59 25 59 26 60 26 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">-179.569 59.7474 -58.2805 59.0896 -61.594 -179.6219 179.4554 54.6595 -60.4665 -59.3897 175.8145 60.6885 -179.5711 59.7472 -58.2932 59.093 -61.5887 -179.6291 179.4552 54.664 -60.4732 -59.3927 175.816 60.6789 54.7698 175.5677 -66.5488 177.9221 -61.28 56.6035 -63.111 57.6869 175.5704 -54.7785 66.5712 -176.1058 -177.9415 -56.5918 60.7313 63.4339 -175.2165 -57.8934 61.0209 -177.913 -60.6227 -175.7466 -54.6804 62.6099 -57.7005 63.3657 -179.344 54.811 -66.5096 175.6062 177.9799 56.6593 -61.2249 -63.0664 175.6129 57.7288 -54.8215 -176.1333 66.5399 -177.9918 60.6964 -56.6304 63.3819 -57.9299 -175.2567 61.0232 -177.9138 -60.6114 -175.7441 -54.6811 62.6213 -57.6874 63.3755 -179.3221 -55.2806 66.5288 -177.5711 -177.5657 -55.7564 60.1437 66.5289 -171.6618 -55.7617 55.3035 177.0868 -66.5042 -66.4899 55.2934 171.7024 177.103 -61.1137 55.2953 -89.9559 89.9991 34.737 -145.308 149.2222 -30.8228 -89.9583 89.9912 34.7255 -145.3249 149.2231 -30.8274 179.9486 -0.043 -0.006 -179.9976 -179.9538 -0.1008 0.0016 179.8546 179.9515 -0.0423 0.0025 -179.9913 -179.9593 -0.1003 -0.0093 179.8497 0.012 -179.989 -179.9962 0.0027 179.9914 -59.9099 60.029 -0.0002 120.0985 -119.9626 0.0027 -179.9913 179.9967 0.0026 179.9918 -59.9071 60.0273 -0.0021 120.099 -119.9666 -0.0032 179.9573 -179.8586 0.1019 0.0109 179.9661 -179.8505 0.1047 -0.0136 179.9992 179.9873 0.0002 -0.0011 -179.9924 179.9931 0.0018 0.0093 179.9964 -179.9513 0.0359 -0.0057 179.9856 -179.9609 0.0304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">354</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= 30876 NPrTT= 157836 LenC2= 21430 LenP2D= 63241.</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= 376 RedAO= T EigKep= 7.03D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 354</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">0.00355 0.00403 0.00472 0.00518 0.00557 0.00650 0.00691 0.00807 0.00854 0.00930 0.00935 0.00959 0.00969 0.01545 0.01550 0.01575 0.01646 0.01855 0.01922 0.01965 0.02105 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02162 0.02169 0.02207 0.02283 0.03491 0.03704 0.03787 0.03886 0.04287 0.04392 0.04484 0.04671 0.04827 0.04860 0.04866 0.05245 0.05515 0.05572 0.05580 0.05608 0.05678 0.06066 0.06473 0.06593 0.06970 0.08107 0.08158 0.08207 0.08211 0.08582 0.09006 0.09193 0.09279 0.09559 0.09695 0.10198 0.10408 0.10629 0.11622 0.12082 0.12092 0.12121 0.12745 0.12781 0.13091 0.13196 0.13411 0.15564 0.15724 0.15918 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16018 0.18012 0.19740 0.20950 0.21840 0.21895 0.21912 0.21993 0.21999 0.22487 0.22489 0.22630 0.22977 0.24271 0.24464 0.24817 0.24975 0.24980 0.24991 0.25000 0.25000 0.25000 0.25141 0.26273 0.27243 0.27768 0.28431 0.28961 0.29061 0.29659 0.29739 0.29857 0.31189 0.31792 0.32786 0.33084 0.33104 0.33646 0.33742 0.33791 0.33857 0.33931 0.33933 0.33948 0.33956 0.33965 0.33977 0.33986 0.34061 0.34081 0.34115 0.34145 0.34329 0.34380 0.35004 0.35093 0.35165 0.35173 0.35221 0.35269 0.35272 0.35274 0.35664 0.37108 0.37311 0.37605 0.37640 0.42248 0.42406 0.42584 0.43682 0.44096 0.44335 0.45410 0.46460 0.46476 0.46486 0.46496 0.46506 0.46622 0.48289 0.50178 0.51916 0.51918 0.52120 0.52210 0.53100</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10307997D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141821 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000059 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="344">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="344">2.67839 2.70503 2.67457 2.67840 2.70503 2.67457 2.79294 2.79386 1.94532 2.79293 2.79385 1.94531 2.92630 2.92822 2.91891 2.10745 2.92631 2.92822 2.91892 2.10745 2.91933 2.08783 2.10031 2.92407 2.09975 2.09554 2.10031 2.08783 2.09554 2.09975 2.11940 2.09631 2.11939 2.09631 2.88243 2.08599 2.11676 2.88244 2.08599 2.11676 2.69437 2.67657 2.69438 2.67657 2.67546 2.84850 2.67546 2.84850 2.66877 2.07260 2.66878 2.07259 2.66509 2.06607 2.66509 2.06607 2.66743 2.06989 2.66743 2.06989 2.06873 2.06873 2.01112 1.96124 1.95806 2.01117 1.96126 1.95808 1.92582 1.95752 1.88063 1.93675 1.87600 1.88390 1.92583 1.95751 1.88063 1.93673 1.87600 1.88391 1.94646 1.91197 1.89467 1.94104 1.90986 1.85715 1.95327 1.89872 1.92301 1.90579 1.91761 1.86305 1.94647 1.89467 1.91197 1.90985 1.94104 1.85714 1.95328 1.92301 1.89873 1.91760 1.90578 1.86305 1.94528 1.96581 1.87839 1.90670 1.90427 1.86046 1.94529 1.96582 1.87839 1.90669 1.90425 1.86047 1.92270 1.87927 1.97436 1.94302 1.88678 1.85752 1.92269 1.87926 1.97438 1.94301 1.88679 1.85752 2.16729 2.06005 2.05525 2.16728 2.06006 2.05525 2.10617 2.11540 2.06126 2.10617 2.11541 2.06125 2.12601 2.06715 2.09001 2.12601 2.06714 2.09002 2.10211 2.08562 2.09545 2.10211 2.08562 2.09545 1.83693 1.84561 1.96591 1.84048 1.96339 1.99833 1.83692 1.84560 1.96591 1.84049 1.96339 1.99834 2.08868 2.09598 2.09850 2.08868 2.09598 2.09850 2.08799 2.09177 2.10339 2.08799 2.09177 2.10339 -3.03028 1.10264 -0.94295 0.98058 -1.16969 3.06791 3.05451 0.93261 -1.11484 -0.95481 -3.07671 1.15903 -3.03006 1.10285 -0.94275 0.98072 -1.16955 3.06803 3.05426 0.93238 -1.11508 -0.95499 -3.07686 1.15886 0.96950 3.12600 -1.13595 3.13836 -0.98832 1.03291 -1.07387 1.08264 3.10387 -0.95272 1.15463 -3.09181 -3.13347 -1.02613 1.01062 1.09351 -3.08232 -1.04557 1.12769 -2.97189 -0.94424 -2.99272 -0.80912 1.21853 -0.94134 1.24227 -3.01327 0.96945 -1.13600 3.12596 3.13828 1.03284 -0.98839 -1.07394 3.10380 1.08258 -0.95267 -3.09175 1.15468 -3.13340 1.01070 -1.02605 1.09358 -1.04551 -3.08226 1.12757 -2.97199 -0.94435 -2.99285 -0.80922 1.21841 -0.94146 1.24217 -3.01338 -0.99140 1.10513 -3.13133 -3.13132 -1.03479 1.01193 1.10513 -3.08152 -1.03480 0.95766 3.09982 -1.14559 -1.14558 0.99659 3.03436 3.09983 -1.04120 0.99658 -1.56418 1.53955 0.51935 -2.66011 2.55362 -0.62584 -1.56400 1.53970 0.51951 -2.65998 2.55378 -0.62571 3.09182 -0.07900 -0.01200 3.10036 -3.08797 0.05951 0.01822 -3.11748 3.09177 -0.07908 -0.01203 3.10031 -3.08793 0.05953 0.01823 -3.11749 -0.00274 3.13407 -3.11599 0.02083 -3.10011 -1.02738 1.07346 0.01298 2.08570 -2.09664 -0.00272 3.13408 -3.11594 0.02086 -3.09997 -1.02726 1.07360 0.01309 2.08581 -2.09652 -0.00955 3.13866 3.12608 -0.00890 -0.00954 3.13866 3.12611 -0.00888 0.01179 -3.13896 -3.12499 0.00744 0.01180 -3.13896 -3.12497 0.00745 -0.00577 -3.13814 3.12920 -0.00317 -0.00579 -3.13816 3.12919 -0.00317</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000090 0.000012 0.005734 0.001418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.587015e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">27 27 27 28 28 28 15 17 47 16 18 48 11 12 15 33 13 14 16 34 13 35 36 14 37 38 39 40 41 42 43 44 45 46 19 49 50 20 51 52 21 23 22 24 25 27 26 28 29 53 30 54 31 55 32 56 31 57 32 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4174 1.4314 1.4152 1.4174 1.4314 1.4152 1.478 1.4785 1.0294 1.478 1.4785 1.0294 1.5486 1.5495 1.5446 1.1152 1.5486 1.5495 1.5446 1.1152 1.5448 1.1048 1.1114 1.5473 1.1111 1.1089 1.1114 1.1048 1.1089 1.1111 1.1215 1.1093 1.1215 1.1093 1.5253 1.1038 1.1201 1.5253 1.1038 1.1201 1.4258 1.4164 1.4258 1.4164 1.4158 1.5073 1.4158 1.5073 1.4123 1.0968 1.4123 1.0968 1.4103 1.0933 1.4103 1.0933 1.4115 1.0953 1.4115 1.0953 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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|-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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">15 15 17 16 16 18 11 11 11 12 12 15 13 13 13 14 14 16 9 9 9 13 13 35 9 9 9 14 14 37 10 10 10 11 11 39 10 10 10 12 12 41 7 7 7 9 9 43 8 8 8 10 10 45 7 7 7 19 19 49 8 8 8 20 20 51 17 17 21 18 18 22 19 19 25 20 20 26 19 19 29 20 20 30 21 21 31 22 22 32 1 1 1 2 2 3 4 4 4 5 5 6 23 23 31 24 24 32 25 25 29 26 26 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">17 47 47 18 48 48 12 15 33 15 33 33 14 16 34 16 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 9 43 44 43 44 44 10 45 46 45 46 46 19 49 50 49 50 50 20 51 52 51 52 52 21 23 23 22 24 24 25 27 27 26 28 28 29 53 53 30 54 54 31 55 55 32 56 56 2 3 21 3 21 21 5 6 22 6 22 22 31 57 57 32 58 58 29 59 59 30 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">115.2245 112.3649 112.1742 115.2268 112.3659 112.175 110.3397 112.1522 107.747 110.9786 107.4851 107.9416 110.3406 112.1515 107.7469 110.9774 107.4857 107.9423 111.5185 109.5424 108.558 111.2173 109.4233 106.4167 111.9176 108.7891 110.1767 109.1953 109.8695 106.7447 111.5192 108.5577 109.5424 109.4232 111.2175 106.4161 111.9183 110.1764 108.7895 109.8692 109.1949 106.7445 111.4499 112.6245 107.6281 109.2529 109.1122 106.5944 111.4505 112.6255 107.628 109.2524 109.1109 106.5947 110.1555 107.6752 113.1162 111.332 108.1126 106.4273 110.1548 107.6743 113.1177 111.3315 108.1131 106.4275 124.1679 118.0339 117.764 124.167 118.0346 117.7641 120.6705 121.2041 118.105 120.6702 121.2044 118.1049 121.8064 118.4435 119.7492 121.8065 118.4432 119.7495 120.4426 119.4983 120.0585 120.4427 119.4983 120.0584 105.2484 105.7477 112.639 105.4467 112.493 114.4992 105.2483 105.7473 112.6393 105.4466 112.4927 114.4995 119.6737 120.0919 120.2333 119.6736 120.092 120.2334 119.6336 119.8508 120.5134 119.6337 119.8508 120.5135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="167">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">17 17 17 47 47 47 15 15 15 47 47 47 18 18 18 48 48 48 16 16 16 48 48 48 12 12 12 15 15 15 33 33 33 11 11 11 15 15 15 33 33 33 11 11 11 12 12 12 33 33 33 14 14 14 16 16 16 34 34 34 13 13 13 16 16 16 34 34 34 13 13 13 14 14 14 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 7 7 49 49 50 50 8 8 51 51 52 52 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 19 19 27 27 19 19 19 25 25 25 20 20 28 28 20 20 20 26 26 26 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 23 23 57 57 24 24 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.2530"
                                 y3="2.5716"
                                 z3="2.1425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.5439"
                                 y3="0.4601"
                                 z3="2.5436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.7677"
                                 y3="1.1275"
                                 z3="1.4814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.2549"
                                 y3="2.5678"
                                 z3="-2.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.5464"
                                 y3="0.4555"
                                 z3="-2.5434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.7690"
                                 y3="1.1248"
                                 z3="-1.4843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.6330"
                                 y3="-1.2158"
                                 z3="-0.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.6325"
                                 y3="-1.2153"
                                 z3="0.3439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4605"
                                 y3="-2.3599"
                                 z3="-0.2745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4602"
                                 y3="-2.3596"
                                 z3="0.2757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7351"
                                 y3="-1.0967"
                                 z3="0.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7352"
                                 y3="-3.6221"
                                 z3="0.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7352"
                                 y3="-1.0973"
                                 z3="-0.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7350"
                                 y3="-3.6224"
                                 z3="-0.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9137"
                                 y3="-2.3597"
                                 z3="0.1960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9138"
                                 y3="-2.3602"
                                 z3="-0.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.0172"
                                 y3="-1.2071"
                                 z3="0.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.0173"
                                 y3="-1.2074"
                                 z3="-0.1101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.7767"
                                 y3="-0.0227"
                                 z3="-0.4235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.7762"
                                 y3="-0.0221"
                                 z3="0.4247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.8186"
                                 y3="1.1812"
                                 z3="0.2796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.8187"
                                 y3="1.1807"
                                 z3="-0.2806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.4439"
                                 y3="-0.1419"
                                 z3="-1.6427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.4421"
                                 y3="-0.1391"
                                 z3="1.6448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.5277"
                                 y3="2.2660"
                                 z3="-0.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.5273"
                                 y3="2.2664"
                                 z3="0.2345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.1122"
                                 y3="1.3327"
                                 z3="1.5866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.1136"
                                 y3="1.3299"
                                 z3="-1.5885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.1529"
                                 y3="0.9428"
                                 z3="-2.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.1507"
                                 y3="0.9466"
                                 z3="2.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.1949"
                                 y3="2.1467"
                                 z3="-1.4557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.1932"
                                 y3="2.1492"
                                 z3="1.4545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.4469"
                                 y3="-2.3670"
                                 z3="-1.3738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.4458"
                                 y3="-2.3646"
                                 z3="1.3751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.2071"
                                 y3="-0.1963"
                                 z3="-0.2032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8004"
                                 y3="-1.0201"
                                 z3="1.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.8012"
                                 y3="-3.6962"
                                 z3="1.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2243"
                                 y3="-4.5145"
                                 z3="-0.1994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.8006"
                                 y3="-1.0231"
                                 z3="-1.3015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.2073"
                                 y3="-0.1960"
                                 z3="0.1996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.2241"
                                 y3="-4.5142"
                                 z3="0.2040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.8011"
                                 y3="-3.6983"
                                 z3="-1.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.3974"
                                 y3="-3.2895"
                                 z3="-0.1293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.9431"
                                 y3="-2.3408"
                                 z3="1.2929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.3972"
                                 y3="-3.2893"
                                 z3="0.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.9441"
                                 y3="-2.3430"
                                 z3="-1.2904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.6051"
                                 y3="-1.2461"
                                 z3="-1.3618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.6037"
                                 y3="-1.2439"
                                 z3="1.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.0707"
                                 y3="-1.2493"
                                 z3="1.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.5218"
                                 y3="-2.1225"
                                 z3="-0.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.0717"
                                 y3="-1.2514"
                                 z3="-1.2017">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.5216"
                                 y3="-2.1221"
                                 z3="0.2316">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.4182"
                                 y3="-1.0730"
                                 z3="-2.2029">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.4159"
                                 y3="-1.0691"
                                 z3="2.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.5735"
                                 y3="3.2130"
                                 z3="0.2940">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.5736"
                                 y3="3.2124"
                                 z3="-0.2978">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.6718"
                                 y3="0.8502"
                                 z3="-3.1083">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.6687"
                                 y3="0.8557"
                                 z3="3.1098">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.7470"
                                 y3="2.9911"
                                 z3="-1.8578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.7448"
                                 y3="2.9944"
                                 z3="1.8557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 F 6 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.26061919999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28F6N2/c25-23(26,27)21-7-3-1-5-19(21)15-31-13-17-9-11-18(12-10-17)14-32-16-20-6-2-4-8-22(20)24(28,29)30/h1-8,17-18,31-32H,9-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,11,12,13,14,15,16,17,18,9,10,19,20,21,22,27,28,1,2,3,4,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,19.3,20.3,21.3,22.3/rA:60FFFFFFNNCCCCCCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s7;s8;s17;s18;s19;s20;s19;s20;s21;s22;s1s2s3s21;s4s5s6s22;s23;s24;s25s29;s26s30;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s17;s17;s18;s18;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2147558 0.0413948 0.0393222</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-24.28745 -13.97411 -13.97410 -10.14202 -10.14202 -9.93450 -9.93450 -9.92976 -9.92975 -9.92170 -9.92170 -9.91992 -9.91992 -9.91899 -9.91898 -9.91754 -9.91754 -9.91745 -9.91745 -9.90351 -9.90350 -9.88379 -9.88379 -9.87892 -9.87882 -9.86061 -9.86051 -1.21585 -1.21585 -1.12320 -1.12318 -1.11673 -1.11672 -0.84140 -0.84106 -0.80966 -0.80941 -0.75230 -0.72929 -0.72846 -0.71695 -0.71044 -0.68619 -0.65928 -0.64722 -0.64072 -0.62670 -0.61197 -0.58925 -0.57441 -0.57387 -0.55973 -0.55515 -0.55383 -0.53482 -0.52197 -0.52173 -0.51924 -0.51909 -0.51784 -0.50928 -0.50268 -0.48847 -0.45512 -0.45463 -0.44348 -0.44129 -0.42858 -0.41980 -0.41884 -0.41499 -0.41264 -0.40867 -0.40233 -0.39630 -0.39455 -0.39279 -0.39208 -0.38900 -0.38710 -0.37313 -0.37192 -0.36745 -0.36138 -0.36091 -0.35692 -0.35676 -0.35315 -0.35276 -0.34361 -0.34180 -0.34171 -0.33980 -0.33708 -0.33575 -0.33527 -0.32551 -0.32322 -0.31819 -0.31543 -0.31041 -0.30930 -0.29554 -0.29374 -0.28713 -0.27911 -0.26162 -0.25069 -0.25067 -0.24562 -0.24398 -0.23897 -0.23790 -0.16566 -0.16360</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="256">-0.06437 -0.06433 -0.05114 -0.05108 0.06301 0.06315 0.06604 0.06803 0.06828 0.07103 0.09115 0.09130 0.09726 0.09735 0.10486 0.10772 0.11451 0.11745 0.11874 0.12199 0.12449 0.12633 0.12964 0.13612 0.13920 0.14102 0.14338 0.14851 0.15248 0.15602 0.16239 0.16499 0.16781 0.16944 0.17496 0.17643 0.17880 0.18575 0.18628 0.19162 0.19184 0.19689 0.20325 0.20521 0.20974 0.21497 0.21945 0.22029 0.22216 0.22401 0.22987 0.23708 0.24293 0.24486 0.24667 0.25130 0.25302 0.26000 0.26080 0.26214 0.26393 0.26998 0.27767 0.28195 0.28247 0.28621 0.28982 0.29437 0.29700 0.30115 0.30226 0.31512 0.31589 0.32431 0.32531 0.34010 0.34019 0.34277 0.34752 0.34872 0.35785 0.36109 0.36313 0.36432 0.36588 0.36797 0.37086 0.37655 0.37658 0.37755 0.38106 0.38345 0.39501 0.39723 0.39985 0.40338 0.40536 0.40673 0.41186 0.41789 0.42578 0.42874 0.43866 0.44129 0.44491 0.45422 0.45440 0.46472 0.46479 0.46612 0.48344 0.49011 0.49663 0.50969 0.51020 0.52467 0.53476 0.54250 0.54263 0.54645 0.54816 0.55550 0.55780 0.56463 0.59731 0.60794 0.61202 0.61886 0.64180 0.64633 0.64737 0.66312 0.68219 0.68685 0.68899 0.69112 0.69916 0.73087 0.73380 0.73961 0.74932 0.75250 0.76651 0.76717 0.77521 0.78960 0.79466 0.82152 0.82635 0.83792 0.84193 0.85424 0.85663 0.86224 0.89028 0.90073 0.91037 0.91231 0.91695 0.93092 0.93351 0.94553 0.95265 0.95854 0.96738 0.96930 0.98056 0.98247 0.99221 0.99804 1.00151 1.01730 1.01948 1.02911 1.03309 1.03674 1.04789 1.04810 1.05316 1.07329 1.07959 1.08464 1.10908 1.10913 1.11104 1.11902 1.12413 1.12936 1.14379 1.14937 1.15363 1.15517 1.16579 1.18767 1.19289 1.19585 1.21313 1.22369 1.23098 1.23471 1.23582 1.24072 1.25746 1.26392 1.26724 1.28701 1.28757 1.32673 1.32701 1.38328 1.40811 1.47190 1.47426 1.47979 1.51830 1.55863 1.62683 1.63468 1.82414 1.82518 1.94054 1.94197 2.24877 2.25770 22.27681 22.28151 22.41901 22.41930 22.49529 22.54390 22.54661 22.56754 22.56761 22.58239 22.62595 22.63098 22.64238 22.66497 22.67045 22.67384 22.68519 22.69836 22.69882 22.71871 22.71924 22.74238 22.80013 22.80033 31.53590 31.54290 52.92849 52.92853 52.98498 52.98551 53.09362 53.09571</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26299.9403 -3936.9271 -2003.3393 0.8834 1585.7705 0.2151 0.0546 167.0361 0.1630 -4769.2639 -4739.5932 -1011.3446 -0.0303 88.6785 0.0976</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="-5.081204"
                                 y3="2.885371"
                                 z3="1.979841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.596576"
                                 y3="0.773619"
                                 z3="2.612271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.631612"
                                 y3="1.20266"
                                 z3="1.570266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.07961"
                                 y3="2.883065"
                                 z3="-1.98303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.59514"
                                 y3="0.770686"
                                 z3="-2.613229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.630447"
                                 y3="1.20057"
                                 z3="-1.571064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.738875"
                                 y3="-1.387751"
                                 z3="-0.288638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.738908"
                                 y3="-1.387699"
                                 z3="0.290446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.491374"
                                 y3="-2.474823"
                                 z3="-0.204529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.491337"
                                 y3="-2.474749"
                                 z3="0.207693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.729372"
                                 y3="-1.207492"
                                 z3="0.2552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.734926"
                                 y3="-3.750547"
                                 z3="0.244189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.729421"
                                 y3="-1.207784"
                                 z3="-0.253194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.734767"
                                 y3="-3.750844"
                                 z3="-0.23977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.951351"
                                 y3="-2.491529"
                                 z3="0.299535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.951275"
                                 y3="-2.492063"
                                 z3="-0.296473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.108335"
                                 y3="-1.235408"
                                 z3="0.247506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.108238"
                                 y3="-1.235782"
                                 z3="-0.246145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.769862"
                                 y3="0.004597"
                                 z3="-0.345188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.769681"
                                 y3="0.005022"
                                 z3="0.344972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.68949"
                                 y3="1.307044"
                                 z3="0.229299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.688758"
                                 y3="1.306825"
                                 z3="-0.230899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.47223"
                                 y3="-0.135341"
                                 z3="-1.567139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.472499"
                                 y3="-0.133404"
                                 z3="1.566833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.282464"
                                 y3="2.41891"
                                 z3="-0.41614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.281626"
                                 y3="2.419553"
                                 z3="0.413151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.007008"
                                 y3="1.535643"
                                 z3="1.553642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.005792"
                                 y3="1.533807"
                                 z3="-1.555271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.059503"
                                 y3="0.971268"
                                 z3="-2.21906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.05969"
                                 y3="0.97407"
                                 z3="2.217362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.96068"
                                 y3="2.255584"
                                 z3="-1.641816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.960301"
                                 y3="2.257738"
                                 z3="1.638774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.5129"
                                 y3="-2.472782"
                                 z3="-1.319521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.512937"
                                 y3="-2.471645"
                                 z3="1.322681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.271172"
                                 y3="-0.30674"
                                 z3="-0.084983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.733592"
                                 y3="-1.175731"
                                 z3="1.366179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.754193"
                                 y3="-3.806388"
                                 z3="1.353746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.255237"
                                 y3="-4.655368"
                                 z3="-0.130321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.73364"
                                 y3="-1.177047"
                                 z3="-1.364202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.271293"
                                 y3="-0.306759"
                                 z3="0.086149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.254998"
                                 y3="-4.655343"
                                 z3="0.135629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.754022"
                                 y3="-3.807785"
                                 z3="-1.34927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.40125"
                                 y3="-3.498535"
                                 z3="0.09628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.956918"
                                 y3="-2.35849"
                                 z3="1.400818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.401127"
                                 y3="-3.49888"
                                 z3="-0.092196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.956734"
                                 y3="-2.360189"
                                 z3="-1.397896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.72381"
                                 y3="-1.400952"
                                 z3="-1.317864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.72405"
                                 y3="-1.399858"
                                 z3="1.319685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.031971"
                                 y3="-1.16338"
                                 z3="1.34635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.765256"
                                 y3="-2.116869"
                                 z3="0.032729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.031628"
                                 y3="-1.165028"
                                 z3="-1.345055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.765348"
                                 y3="-2.116885"
                                 z3="-0.030493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.560715"
                                 y3="-1.136053"
                                 z3="-2.00716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.561397"
                                 y3="-1.133618"
                                 z3="2.007904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.215349"
                                 y3="3.407924"
                                 z3="0.045045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.214078"
                                 y3="3.408052"
                                 z3="-0.049073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.594108"
                                 y3="0.831299"
                                 z3="-3.16478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.594657"
                                 y3="0.835269"
                                 z3="3.163049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.413416"
                                 y3="3.122427"
                                 z3="-2.133774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.412949"
                                 y3="3.12524"
                                 z3="2.129649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 F 6 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.26061919999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28F6N2/c25-23(26,27)21-7-3-1-5-19(21)15-31-13-17-9-11-18(12-10-17)14-32-16-20-6-2-4-8-22(20)24(28,29)30/h1-8,17-18,31-32H,9-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,11,12,13,14,15,16,17,18,9,10,19,20,21,22,27,28,1,2,3,4,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,19.3,20.3,21.3,22.3/rA:60FFFFFFNNCCCCCCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s7;s8;s17;s18;s19;s20;s19;s20;s21;s22;s1s2s3s21;s4s5s6s22;s23;s24;s25s29;s26s30;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s17;s17;s18;s18;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1951580 0.0423350 0.0395280</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= 344 344 344 344 344 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157836 LenC2= 21342 LenP2D= 62755.</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= 376 RedAO= T EigKep= 7.52D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 344 344 344 344 344 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">-1637.35078145768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.56978578711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219004329428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.92202129957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.352235512467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.93855318414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016531884565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94915271536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010599531218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.95075576069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001603045333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.95080811497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052354277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.95081671830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008603336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94997169680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000845021499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999297127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021274469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999182734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001143933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999321994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001392606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999322901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999322973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999322980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94999322982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1637.94999323</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.632478048057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.019809534453e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.750266333286e+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=      447310 IEndB=      447310 NGot=   402653184 MDV=   402364267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364267 LenY=   402222450</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">-1.13497285e-03 -1.09748239e+00 1.41122407e-03</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 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008587330 0.041161684 0.013033974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020086537 -0.032395921 0.033504360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043805964 -0.005350551 -0.004427975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008601100 0.041144317 -0.013119421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020104851 -0.032429823 -0.033437062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043803823 -0.005345876 0.004386584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351787 0.009971526 0.005561551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002252397 0.009947231 -0.005656919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493341 0.001909453 0.010121263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514773 0.001946856 -0.010044719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002935973 0.001985820 -0.006039282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526764 -0.000847398 -0.003429845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944986 0.002058485 0.006006097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554297 -0.000954805 0.003510700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009784123 -0.002953976 -0.003761787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009822810 -0.002870314 0.003732547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009251000 -0.004128272 -0.003618456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009132725 -0.004099046 0.003585834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008696727 -0.018939808 0.006850522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008692435 -0.018809399 -0.006886415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003339908 0.011061684 0.003946809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377479 0.010960986 -0.003840500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394913 -0.001464423 -0.005943139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002461724 -0.001347233 0.005962123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003243268 0.012702767 0.002255372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003233476 0.012617963 -0.002203581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007031858 0.001158777 -0.027653769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007004754 0.001164044 0.027659386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005314096 -0.000331410 -0.011344606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005205713 -0.000391735 0.011271936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005367799 0.007935543 -0.004297429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005383716 0.008007948 0.004245746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104635 0.000459809 -0.009298982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119873 0.000468006 0.009241280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006694804 0.002938849 -0.000090848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002530857 -0.000623767 0.007874671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426193 0.000676281 0.008158631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004696751 -0.006606006 -0.002004520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002527639 -0.000649863 -0.007852174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006692540 0.002910184 0.000084849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004663680 -0.006560482 0.001978608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433740 0.000664905 -0.008200312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005043103 -0.016321158 -0.000504874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000737849 0.002274611 0.006273380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073682 -0.016385253 0.000550045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000756685 0.002255329 -0.006277721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798851 0.004157574 -0.010061772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001805353 0.004165901 0.010076989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005182988 0.001328685 0.005270363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010535954 -0.010886973 -0.003190335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005174606 0.001311275 -0.005191812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010532270 -0.010917815 0.003218245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049674 -0.006703691 -0.000398543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001054667 -0.006740284 0.000419129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244755 0.003252001 0.004524106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233308 0.003288536 -0.004544460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003294050 -0.000339519 -0.005669261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003299121 -0.000331301 0.005702248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003064131 0.004925963 -0.001766444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003055325 0.004913109 0.001749615</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043805964</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010650419</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">-1637.98492718484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497209336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044908523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497021580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001877559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497273991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002524103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497276983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497278051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497278142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497278138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98497278129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000082</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">-1637.98497278</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">1.630082181075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009920995282e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.702416817957e+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=      447310 IEndB=      447310 NGot=   402653184 MDV=   402364267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364267 LenY=   402222450</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="376">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-24.298947 -24.298947 -24.293084 -24.293082 -24.292201 -24.292201 -13.979486 -13.979485 -10.146066 -10.146065 -9.946002 -9.946002 -9.940200 -9.940199 -9.930272 -9.930271 -9.929154 -9.929154 -9.927906 -9.927906 -9.925113 -9.925113 -9.924167 -9.924167 -9.912559 -9.912555 -9.890810 -9.890807 -9.885375 -9.885292 -9.868777 -9.868695 -1.179384 -1.179383 -1.104485 -1.104480 -1.098683 -1.098679 -0.827874 -0.827548 -0.801246 -0.800942 -0.746472 -0.725533 -0.725017 -0.713944 -0.707362 -0.682796 -0.654313 -0.645918 -0.639600 -0.625017 -0.610526 -0.586361 -0.567409 -0.566422 -0.557074 -0.551146 -0.550331 -0.534728 -0.512509 -0.507287 -0.507073 -0.505984 -0.505897 -0.502759 -0.498172 -0.486149 -0.451481 -0.451057 -0.438137 -0.436677 -0.424226 -0.417750 -0.416873 -0.412019 -0.409168 -0.404769 -0.396986 -0.391970 -0.389797 -0.383011 -0.382935 -0.380997 -0.380135 -0.373241 -0.372393 -0.364039 -0.358240 -0.356351 -0.355674 -0.354026 -0.349682 -0.349664 -0.344049 -0.343574 -0.340286 -0.337048 -0.335807 -0.334901 -0.334567 -0.326995 -0.324586 -0.319302 -0.316371 -0.312172 -0.312070 -0.301569 -0.294348 -0.285829 -0.276811 -0.262094 -0.251365 -0.250904 -0.250388 -0.244456 -0.240310 -0.240291 -0.166569 -0.164645 -0.074693 -0.074643 -0.057136 -0.057074 0.032146 0.032180 0.044227 0.044291 0.050719 0.051438 0.066584 0.071039 0.086708 0.089040 0.093469 0.094207 0.097935 0.103447 0.107392 0.111038 0.115774 0.119657 0.121063 0.125014 0.127048 0.128642 0.132205 0.138857 0.142763 0.144748 0.152852 0.154033 0.155625 0.157588 0.168948 0.169880 0.172521 0.172863 0.175645 0.179622 0.183635 0.189931 0.192140 0.194748 0.198465 0.205623 0.208305 0.212799 0.213018 0.213910 0.220684 0.229648 0.233653 0.237051 0.241263 0.246799 0.247725 0.251581 0.252763 0.258678 0.260142 0.262131 0.266117 0.268230 0.269873 0.283944 0.284496 0.293092 0.294044 0.294973 0.296949 0.302972 0.306774 0.317611 0.322458 0.334690 0.337447 0.338609 0.341071 0.341492 0.348525 0.350139 0.354121 0.354934 0.355234 0.360604 0.364203 0.364989 0.365696 0.371735 0.372847 0.381117 0.389738 0.390951 0.392840 0.394469 0.397644 0.398457 0.401181 0.406781 0.412609 0.424354 0.426335 0.428110 0.435078 0.440611 0.440714 0.454574 0.457033 0.457854 0.474635 0.479525 0.481591 0.489638 0.491963 0.509657 0.512110 0.528072 0.528508 0.535419 0.536670 0.543963 0.545742 0.552165 0.589732 0.596480 0.602841 0.602863 0.613300 0.617376 0.636796 0.655354 0.670426 0.673719 0.681420 0.684610 0.704455 0.720827 0.724805 0.740242 0.744485 0.757823 0.758117 0.767542 0.770654 0.799876 0.804704 0.806731 0.821000 0.833240 0.841363 0.842844 0.843166 0.852029 0.879348 0.890873 0.899077 0.902482 0.906239 0.917766 0.923780 0.932001 0.934486 0.953336 0.957561 0.967297 0.974439 0.975651 0.980974 0.995135 0.999552 1.000002 1.008841 1.011826 1.023759 1.031960 1.040104 1.046569 1.047911 1.058996 1.059774 1.072057 1.091476 1.097430 1.098131 1.103745 1.108959 1.116781 1.133200 1.134066 1.136326 1.141492 1.147968 1.170788 1.175096 1.177440 1.192807 1.208658 1.217786 1.218651 1.223153 1.225753 1.235148 1.242821 1.255057 1.265209 1.271666 1.321791 1.322065 1.347780 1.377905 1.455074 1.461953 1.466234 1.491925 1.530092 1.591119 1.612744 1.795351 1.795440 1.910737 1.911688 2.207470 2.213708 22.263816 22.268559 22.415599 22.415643 22.483319 22.537459 22.540546 22.557097 22.557101 22.570474 22.610308 22.624886 22.625628 22.652448 22.652953 22.654344 22.669804 22.679446 22.680246 22.702353 22.706598 22.729096 22.768479 22.768566 31.519094 31.526395 52.911912 52.912007 52.964867 52.965273 53.072638 53.073963</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        z3="0.04504504"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.21407837"
                        y3="3.40805192"
                        z3="-0.04907341"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.59410754"
                        y3="0.83129929"
                        z3="-3.16478007"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.59465718"
                        y3="0.83526866"
                        z3="3.16304889"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.41341555"
                        y3="3.12242716"
                        z3="-2.13377418"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.41294915"
                        y3="3.1252398"
                        z3="2.12964891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.26061919999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H28F6N2/c25-23(26,27)21-7-3-1-5-19(21)15-31-13-17-9-11-18(12-10-17)14-32-16-20-6-2-4-8-22(20)24(28,29)30/h1-8,17-18,31-32H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,11,12,13,14,15,16,17,18,9,10,19,20,21,22,27,28,1,2,3,4,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,19.3,20.3,21.3,22.3/rA:60FFFFFFNNCCCCCCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s7;s8;s17;s18;s19;s20;s19;s20;s21;s22;s1s2s3s21;s4s5s6s22;s23;s24;s25s29;s26s30;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s17;s17;s18;s18;s23;s24;s25;s26;s29;s30;s31;s32;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102071</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-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(C24H28F6N2)]</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="-5.0812"
                        y3="2.88537"
                        z3="1.97984"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.59658"
                        y3="0.77362"
                        z3="2.61227"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.63161"
                        y3="1.20266"
                        z3="1.57027"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.07961"
                        y3="2.88307"
                        z3="-1.98303"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.59514"
                        y3="0.77069"
                        z3="-2.61323"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.63045"
                        y3="1.20057"
                        z3="-1.57106"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.73888"
                        y3="-1.38775"
                        z3="-0.28864"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.73891"
                        y3="-1.3877"
                        z3="0.29045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49137"
                        y3="-2.47482"
                        z3="-0.20453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.49134"
                        y3="-2.47475"
                        z3="0.20769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.72937"
                        y3="-1.20749"
                        z3="0.2552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.73493"
                        y3="-3.75055"
                        z3="0.24419"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.72942"
                        y3="-1.20778"
                        z3="-0.25319"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.73477"
                        y3="-3.75084"
                        z3="-0.23977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95135"
                        y3="-2.49153"
                        z3="0.29954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.95128"
                        y3="-2.49206"
                        z3="-0.29647"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.10834"
                        y3="-1.23541"
                        z3="0.24751"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.10824"
                        y3="-1.23578"
                        z3="-0.24615"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.76986"
                        y3="0.0046"
                        z3="-0.34519"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.76968"
                        y3="0.00502"
                        z3="0.34497"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.68949"
                        y3="1.30704"
                        z3="0.2293"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.68876"
                        y3="1.30683"
                        z3="-0.2309"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.47223"
                        y3="-0.13534"
                        z3="-1.56714"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.4725"
                        y3="-0.1334"
                        z3="1.56683"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.28246"
                        y3="2.41891"
                        z3="-0.41614"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.28163"
                        y3="2.41955"
                        z3="0.41315"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.00701"
                        y3="1.53564"
                        z3="1.55364"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.00579"
                        y3="1.53381"
                        z3="-1.55527"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.0595"
                        y3="0.97127"
                        z3="-2.21906"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.05969"
                        y3="0.97407"
                        z3="2.21736"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.96068"
                        y3="2.25558"
                        z3="-1.64182"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.9603"
                        y3="2.25774"
                        z3="1.63877"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5129"
                        y3="-2.47278"
                        z3="-1.31952"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51294"
                        y3="-2.47165"
                        z3="1.32268"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.27117"
                        y3="-0.30674"
                        z3="-0.08498"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.73359"
                        y3="-1.17573"
                        z3="1.36618"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.75419"
                        y3="-3.80639"
                        z3="1.35375"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.25524"
                        y3="-4.65537"
                        z3="-0.13032"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.73364"
                        y3="-1.17705"
                        z3="-1.3642"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.27129"
                        y3="-0.30676"
                        z3="0.08615"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.2550"
                        y3="-4.65534"
                        z3="0.13563"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.75402"
                        y3="-3.80779"
                        z3="-1.34927"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.40125"
                        y3="-3.49854"
                        z3="0.09628"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.95692"
                        y3="-2.35849"
                        z3="1.40082"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.40113"
                        y3="-3.49888"
                        z3="-0.0922"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.95673"
                        y3="-2.36019"
                        z3="-1.3979"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.72381"
                        y3="-1.40095"
                        z3="-1.31786"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.72405"
                        y3="-1.39986"
                        z3="1.31969"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.03197"
                        y3="-1.16338"
                        z3="1.34635"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.76526"
                        y3="-2.11687"
                        z3="0.03273"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.03163"
                        y3="-1.16503"
                        z3="-1.34506"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.76535"
                        y3="-2.11688"
                        z3="-0.03049"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.56072"
                        y3="-1.13605"
                        z3="-2.00716"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.5614"
                        y3="-1.13362"
                        z3="2.0079"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.21535"
                        y3="3.40792"
                        z3="0.04505"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.21408"
                        y3="3.40805"
                        z3="-0.04907"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.59411"
                        y3="0.8313"
                        z3="-3.16478"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.59466"
                        y3="0.83527"
                        z3="3.16305"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.41342"
                        y3="3.12243"
                        z3="-2.13377"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.41295"
                        y3="3.12524"
                        z3="2.12965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C 24 H 28 F 6 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.26061919999967</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/C24H28F6N2/c25-23(26,27)21-7-3-1-5-19(21)15-31-13-17-9-11-18(12-10-17)14-32-16-20-6-2-4-8-22(20)24(28,29)30/h1-8,17-18,31-32H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,11,12,13,14,15,16,17,18,9,10,19,20,21,22,27,28,1,2,3,4,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,19.3,20.3,21.3,22.3/rA:60FFFFFFNNCCCCCCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s7;s8;s17;s18;s19;s20;s19;s20;s21;s22;s1s2s3s21;s4s5s6s22;s23;s24;s25s29;s26s30;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s17;s17;s18;s18;s23;s24;s25;s26;s29;s30;s31;s32;/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-17381.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=000102071-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102071</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 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000084 0.000026 0.010520 0.002766</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">-6.269670e-07</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">3128.7259477434</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">120</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">C24H28F6N2</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="-5.107703"
                                 y3="-2.880084"
                                 z3="-1.911705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.631647"
                                 y3="-0.767944"
                                 z3="-2.535739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.65259"
                                 y3="-1.197643"
                                 z3="-1.521034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.106495"
                                 y3="-2.880326"
                                 z3="1.911468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.630669"
                                 y3="-0.768335"
                                 z3="2.535809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.65186"
                                 y3="-1.19756"
                                 z3="1.520424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.734291"
                                 y3="1.391651"
                                 z3="0.340723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.734849"
                                 y3="1.391827"
                                 z3="-0.340842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.488128"
                                 y3="2.478737"
                                 z3="0.226457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.48865"
                                 y3="2.478863"
                                 z3="-0.226625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.732532"
                                 y3="1.211671"
                                 z3="-0.244439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.737873"
                                 y3="3.754719"
                                 z3="-0.231824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.733095"
                                 y3="1.211633"
                                 z3="0.243905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.738318"
                                 y3="3.754701"
                                 z3="0.231937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.954879"
                                 y3="2.49577"
                                 z3="-0.25753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.955365"
                                 y3="2.49585"
                                 z3="0.257485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.110977"
                                 y3="1.239653"
                                 z3="-0.176684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.111404"
                                 y3="1.239565"
                                 z3="0.176831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.764345"
                                 y3="-0.000698"
                                 z3="0.424279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.764649"
                                 y3="-0.000894"
                                 z3="-0.424046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.69189"
                                 y3="-1.3028"
                                 z3="-0.152039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.691598"
                                 y3="-1.303042"
                                 z3="0.152097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.449888"
                                 y3="0.138516"
                                 z3="1.65583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.45065"
                                 y3="0.138255"
                                 z3="-1.655346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.275985"
                                 y3="-2.415045"
                                 z3="0.500802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.275552"
                                 y3="-2.415392"
                                 z3="-0.50069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.027637"
                                 y3="-1.530614"
                                 z3="-1.485752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.026851"
                                 y3="-1.53081"
                                 z3="1.485573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.028194"
                                 y3="-0.968475"
                                 z3="2.315077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.028839"
                                 y3="-0.968837"
                                 z3="-2.314531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.937327"
                                 y3="-2.252445"
                                 z3="1.735761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.937362"
                                 y3="-2.252851"
                                 z3="-1.735407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.494363"
                                 y3="2.476026"
                                 z3="1.341638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.49496"
                                 y3="2.476429"
                                 z3="-1.341806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.269639"
                                 y3="0.310723"
                                 z3="0.1026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.751986"
                                 y3="1.180578"
                                 z3="-1.355274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.772351"
                                 y3="3.811227"
                                 z3="-1.340978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.252977"
                                 y3="4.659323"
                                 z3="0.150329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.752547"
                                 y3="1.180228"
                                 z3="1.354732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.270241"
                                 y3="0.310804"
                                 z3="-0.103378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.253375"
                                 y3="4.659417"
                                 z3="-0.150016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.772786"
                                 y3="3.810974"
                                 z3="1.341103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.401924"
                                 y3="3.502661"
                                 z3="-0.047519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.975549"
                                 y3="2.363393"
                                 z3="-1.358713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.402398"
                                 y3="3.502782"
                                 z3="0.047665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.975923"
                                 y3="2.363314"
                                 z3="1.358651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.705114"
                                 y3="1.404233"
                                 z3="1.369653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.70588"
                                 y3="1.404605"
                                 z3="-1.369773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.04969"
                                 y3="1.168284"
                                 z3="-1.276515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.76487"
                                 y3="2.120995"
                                 z3="0.04761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.049868"
                                 y3="1.168151"
                                 z3="1.276645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.765517"
                                 y3="2.120787"
                                 z3="-0.047282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.532307"
                                 y3="1.138965"
                                 z3="2.097625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.533516"
                                 y3="1.138733"
                                 z3="-2.096993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.215224"
                                 y3="-3.403782"
                                 z3="0.038146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.214325"
                                 y3="-3.404168"
                                 z3="-0.038178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.549778"
                                 y3="-0.829066"
                                 z3="3.268123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.550792"
                                 y3="-0.829476"
                                 z3="-3.267381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.383296"
                                 y3="-3.119577"
                                 z3="2.233359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.383215"
                                 y3="-3.120065"
                                 z3="-2.232964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 28 F 6 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.26061919999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28F6N2/c25-23(26,27)21-7-3-1-5-19(21)15-31-13-17-9-11-18(12-10-17)14-32-16-20-6-2-4-8-22(20)24(28,29)30/h1-8,17-18,31-32H,9-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,11,12,13,14,15,16,17,18,9,10,19,20,21,22,27,28,1,2,3,4,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,19.3,20.3,21.3,22.3/rA:60FFFFFFNNCCCCCCCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s7;s8;s17;s18;s19;s20;s19;s20;s21;s22;s1s2s3s21;s4s5s6s22;s23;s24;s25s29;s26s30;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s17;s17;s18;s18;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1951580 0.0423350 0.0395280</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= 30876 NPrTT= 157836 LenC2= 21342 LenP2D= 62755.</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= 376 RedAO= T EigKep= 7.52D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 344 344 344 344 344 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">-1637.40264831410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.61034901179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207700697692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.94176053757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331411525784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.96859134489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026830807313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98299547008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014404125194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98539549411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002400024030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98548497622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089482115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98549406520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009088979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98496967109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000524394109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498597883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016307735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498306593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002912903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498659617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003530239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498666807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498666873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498666889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.98498666882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-1637.98498667</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.630082156356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.009920990931e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.702416818539e+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=      447934 IEndB=      447934 NGot=   402653184 MDV=   402363643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402363643 LenY=   402221826</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= 402652204 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= 740000000 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= 3.07D-14 1.00D-09 XBig12= 4.47D+02 8.15D+00.</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= 3.07D-14 1.00D-09 XBig12= 1.02D+02 1.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 4.39D-01 5.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 4.01D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 3.95D-08 1.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 5.82D-12 1.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 2.80D-15 3.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 855 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 272.42 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">284.942 0.011 287.725 -51.940 0.004 244.586</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">387.556 0.030 524.717 -102.136 0.011 477.912</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">PT8847.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T08:47:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-24.29895 -24.29895 -24.29309 -24.29308 -24.29220 -24.29220 -13.97949 -13.97948 -10.14607 -10.14607 -9.94600 -9.94600 -9.94020 -9.94020 -9.93027 -9.93027 -9.92915 -9.92915 -9.92791 -9.92790 -9.92511 -9.92511 -9.92417 -9.92417 -9.91256 -9.91255 -9.89081 -9.89081 -9.88538 -9.88529 -9.86878 -9.86870 -1.17938 -1.17938 -1.10449 -1.10448 -1.09868 -1.09868 -0.82787 -0.82755 -0.80125 -0.80094 -0.74647 -0.72553 -0.72502 -0.71394 -0.70736 -0.68280 -0.65431 -0.64592 -0.63960 -0.62502 -0.61053 -0.58636 -0.56741 -0.56642 -0.55707 -0.55115 -0.55033 -0.53473 -0.51251 -0.50729 -0.50707 -0.50598 -0.50590 -0.50276 -0.49817 -0.48615 -0.45148 -0.45106 -0.43814 -0.43668 -0.42423 -0.41775 -0.41687 -0.41202 -0.40917 -0.40477 -0.39699 -0.39197 -0.38980 -0.38301 -0.38293 -0.38100 -0.38013 -0.37324 -0.37239 -0.36404 -0.35824 -0.35635 -0.35567 -0.35403 -0.34968 -0.34966 -0.34405 -0.34357 -0.34029 -0.33705 -0.33581 -0.33490 -0.33457 -0.32699 -0.32459 -0.31930 -0.31637 -0.31217 -0.31207 -0.30157 -0.29435 -0.28583 -0.27681 -0.26209 -0.25137 -0.25090 -0.25039 -0.24446 -0.24031 -0.24029 -0.16657 -0.16464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="256">-0.07469 -0.07464 -0.05713 -0.05707 0.03215 0.03218 0.04423 0.04429 0.05072 0.05144 0.06658 0.07104 0.08671 0.08904 0.09347 0.09421 0.09793 0.10345 0.10739 0.11104 0.11577 0.11966 0.12106 0.12501 0.12705 0.12864 0.13221 0.13886 0.14276 0.14475 0.15285 0.15403 0.15563 0.15759 0.16895 0.16988 0.17252 0.17286 0.17564 0.17962 0.18364 0.18993 0.19214 0.19475 0.19847 0.20562 0.20831 0.21280 0.21302 0.21391 0.22068 0.22965 0.23365 0.23705 0.24126 0.24680 0.24773 0.25158 0.25276 0.25868 0.26015 0.26214 0.26612 0.26823 0.26987 0.28395 0.28450 0.29310 0.29404 0.29498 0.29695 0.30298 0.30678 0.31761 0.32246 0.33469 0.33745 0.33861 0.34107 0.34149 0.34852 0.35014 0.35412 0.35494 0.35524 0.36061 0.36421 0.36499 0.36569 0.37174 0.37285 0.38112 0.38975 0.39095 0.39284 0.39448 0.39764 0.39846 0.40119 0.40678 0.41261 0.42435 0.42634 0.42811 0.43508 0.44061 0.44071 0.45458 0.45703 0.45786 0.47464 0.47952 0.48159 0.48964 0.49196 0.50966 0.51211 0.52807 0.52851 0.53542 0.53667 0.54396 0.54574 0.55216 0.58973 0.59648 0.60284 0.60286 0.61330 0.61737 0.63679 0.65535 0.67043 0.67372 0.68142 0.68461 0.70446 0.72082 0.72480 0.74024 0.74448 0.75782 0.75812 0.76754 0.77065 0.79988 0.80470 0.80673 0.82100 0.83324 0.84136 0.84285 0.84317 0.85203 0.87935 0.89087 0.89908 0.90248 0.90624 0.91776 0.92378 0.93200 0.93449 0.95333 0.95756 0.96730 0.97444 0.97565 0.98097 0.99514 0.99955 1.00001 1.00884 1.01182 1.02376 1.03196 1.04010 1.04657 1.04791 1.05900 1.05977 1.07206 1.09148 1.09743 1.09814 1.10375 1.10896 1.11678 1.13320 1.13407 1.13633 1.14149 1.14797 1.17079 1.17509 1.17744 1.19280 1.20866 1.21779 1.21865 1.22316 1.22575 1.23515 1.24282 1.25506 1.26521 1.27167 1.32179 1.32206 1.34778 1.37791 1.45507 1.46195 1.46623 1.49193 1.53009 1.59112 1.61274 1.79535 1.79544 1.91074 1.91169 2.20747 2.21371 22.26382 22.26856 22.41560 22.41564 22.48332 22.53746 22.54055 22.55710 22.55710 22.57047 22.61031 22.62489 22.62563 22.65245 22.65295 22.65434 22.66980 22.67945 22.68025 22.70235 22.70660 22.72909 22.76848 22.76857 31.51909 31.52640 52.91191 52.91201 52.96487 52.96527 53.07264 53.07396</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 F F F F F N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.166364 -0.174558 -0.146161 -0.166366 -0.174560 -0.146159 -0.283660 -0.283664 0.006301 0.006285 -0.437772 -0.461363 -0.437763 -0.461358 -0.430607 -0.430609 -0.510963 -0.510985 0.412325 0.412340 0.102618 0.102632 -0.370838 -0.370856 -0.352032 -0.352032 0.219335 0.219347 -0.230586 -0.230583 -0.223986 -0.223987 0.180050 0.180062 0.239984 0.178255 0.192154 0.193043 0.178256 0.239983 0.193044 0.192154 0.185338 0.209473 0.185345 0.209470 0.247323 0.247321 0.245486 0.192623 0.245484 0.192628 0.241186 0.241184 0.268242 0.268242 0.235540 0.235540 0.239608 0.239608</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">F F F F F F N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.166364 -0.174558 -0.146161 -0.166366 -0.174560 -0.146159 -0.036337 -0.036343 0.186351 0.186347 -0.019532 -0.076166 -0.019524 -0.076160 -0.035796 -0.035794 -0.072854 -0.072873 0.412325 0.412340 0.102618 0.102632 -0.129653 -0.129672 -0.083789 -0.083791 0.219335 0.219347 0.004954 0.004958 0.015622 0.015621</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.56432765e-04 1.17845440e+00 3.11913684e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84942323e+02 1.05543127e-02 2.87725020e+02 -5.19402013e+01 4.25159675e-03 2.44586394e+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">-4.8446 -0.0010 -0.0005 0.0004 1.1267 4.7141 8.4283 10.0458 11.4241</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">8.4259 10.0228 11.0924 17.9958 24.9653 36.1710 41.1071 42.0636 54.2213 58.8634 92.3538 98.1452 119.6856 120.1200 136.6936 149.0348 163.6817 167.6888 189.9132 191.3216 223.2435 224.7665 234.4299 248.6513 272.8350 303.3613 304.2708 306.0255 323.4359 323.7878 340.6226 370.6377 385.1917 404.2862 404.9889 422.8290 430.9147 437.3320 444.4901 456.0863 465.5641 501.0480 513.9231 529.8189 532.2855 566.5424 568.3235 580.0469 598.4420 608.6532 610.9026 612.2185 632.9321 638.1730 694.4970 695.1266 756.9181 757.5136 768.0681 771.7069 772.0818 783.7412 823.9929 827.4375 838.9706 877.2853 891.0486 891.5357 904.3934 940.5197 946.2141 954.5496 958.8407 958.9006 966.5389 976.0535 976.3920 991.2465 993.9704 994.1457 998.5751 998.6732 1005.6572 1006.9698 1025.3036 1028.9878 1037.0780 1054.6375 1056.8223 1057.1120 1073.4932 1100.7566 1106.7518 1110.8877 1123.5955 1135.8247 1137.4105 1150.7336 1156.6509 1172.2670 1180.5639 1180.8351 1191.5049 1209.9636 1211.9421 1212.6774 1234.3650 1241.2809 1249.9654 1264.5196 1269.6952 1270.3136 1275.7990 1289.1894 1297.3609 1297.5542 1306.8050 1308.2018 1321.9027 1324.3492 1340.4196 1341.7884 1351.0236 1364.6011 1378.4136 1378.4327 1385.4766 1385.4858 1437.6650 1437.6681 1444.8829 1445.0849 1458.7668 1460.1671 1469.0778 1472.1670 1479.0865 1480.4750 1485.7752 1485.8034 1505.1475 1505.1653 1589.6607 1589.6730 1613.5843 1613.6062 2833.2173 2833.6689 2847.3419 2847.8311 2916.9515 2919.5373 2950.2497 2951.2486 2956.9206 2963.2834 2990.3867 2990.6136 3008.6023 3019.7904 3051.1262 3051.1299 3053.0314 3053.1140 3124.5306 3124.5367 3143.7002 3143.7025 3161.2690 3161.2740 3179.4451 3179.4551 3435.6283 3435.6670</array>
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      </module>
   </module>
</module>
