<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207094</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.17489"
                        y3="-1.25303"
                        z3="1.7273"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.87566"
                        y3="0.53955"
                        z3="2.81415"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.65353"
                        y3="0.25856"
                        z3="1.69651"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.0361"
                        y3="2.69242"
                        z3="0.39079"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.1150"
                        y3="2.89642"
                        z3="1.26663"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-1.31594"
                        y3="2.75102"
                        z3="-0.83596"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.22808"
                        y3="0.46112"
                        z3="0.56613"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.6022"
                        y3="2.09748"
                        z3="0.09207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.31378"
                        y3="-0.42928"
                        z3="-0.50936"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63385"
                        y3="0.68932"
                        z3="0.39188"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.88566"
                        y3="-0.66272"
                        z3="-1.41114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02497"
                        y3="-0.00985"
                        z3="-0.88641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4194"
                        y3="0.38277"
                        z3="-1.19796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.82865"
                        y3="-1.67729"
                        z3="0.17818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5186"
                        y3="0.80866"
                        z3="-0.21898"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.32605"
                        y3="0.07401"
                        z3="1.64493"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.77712"
                        y3="2.23783"
                        z3="0.3124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.9712"
                        y3="-1.36691"
                        z3="-2.60193"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.25133"
                        y3="-0.06127"
                        z3="-1.53015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.56305"
                        y3="1.69785"
                        z3="-0.91471"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.15799"
                        y3="-2.81269"
                        z3="-0.57596"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.01611"
                        y3="-1.6877"
                        z3="1.56742"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.21288"
                        y3="-1.42437"
                        z3="-3.26086"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.33491"
                        y3="-0.78397"
                        z3="-2.73389"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.65418"
                        y3="-3.95409"
                        z3="0.0594"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.51043"
                        y3="-2.83218"
                        z3="2.19896"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.8286"
                        y3="-3.96716"
                        z3="1.44713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.3240"
                        y3="3.32429"
                        z3="-0.36087"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.57315"
                        y3="0.98868"
                        z3="0.33222"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.84921"
                        y3="-0.21948"
                        z3="-2.02242"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.9724"
                        y3="1.28175"
                        z3="-1.67032"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.07126"
                        y3="1.35983"
                        z3="0.63722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.00452"
                        y3="-0.08131"
                        z3="0.22758"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.10166"
                        y3="-1.87097"
                        z3="-3.02154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.13137"
                        y3="0.44003"
                        z3="-1.12718"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.98935"
                        y3="1.17905"
                        z3="-1.79863"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.06492"
                        y3="2.61655"
                        z3="-1.29558"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.02812"
                        y3="-2.81414"
                        z3="-1.65674"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.77427"
                        y3="-0.79667"
                        z3="2.15351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.2946"
                        y3="-1.97856"
                        z3="-4.19676"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.28995"
                        y3="-0.8398"
                        z3="-3.25706"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.90412"
                        y3="-4.83569"
                        z3="-0.52823"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.64652"
                        y3="-2.83685"
                        z3="3.27975"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.21139"
                        y3="-4.85888"
                        z3="1.94036"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.60236"
                        y3="4.15358"
                        z3="-0.4402"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.85318"
                        y3="3.22718"
                        z3="-1.31927"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.05646"
                        y3="3.61299"
                        z3="0.4103"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.02425"
                        y3="0.09889"
                        z3="0.68235"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.25615"
                        y3="1.28544"
                        z3="1.14428"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.17615"
                        y3="0.70128"
                        z3="-0.54077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 F 6 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2212191999997</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/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,27,25,26,23,24,15,21,22,18,19,13,20,14,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2)(4,5)(9,10)(20,21)(22,23,24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:50FFFFFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s9;s10s11;s9;s9;s13;s1s2s3s10;s4s5s6s10;s11;s12;s8s15;s14;s14;s18;s19s23;s21;s22;s25s26;s8;s8;s13;s13;s15;s15;s18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7466.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=000207094.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000207094</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">19 19 19 19 19 19 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">1 1 1 1 1 1 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">16 16 16 17 17 17 9 10 20 28 29 11 13 14 12 16 17 12 18 19 15 30 31 21 22 20 32 33 23 34 24 35 36 37 25 38 26 39 24 40 41 27 42 27 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3382 1.3367 1.3412 1.3408 1.3352 1.3397 1.4977 1.4348 1.501 1.4937 1.4933 1.5187 1.5349 1.515 1.5086 1.5582 1.5571 1.4141 1.3861 1.386 1.5323 1.1078 1.1096 1.4023 1.4019 1.538 1.1122 1.108 1.4069 1.0891 1.4065 1.09 1.11 1.1123 1.3974 1.0885 1.3975 1.0936 1.3953 1.0907 1.0904 1.3987 1.0886 1.3981 1.0893 1.0886 1.1022 1.0991 1.1021 1.1025 1.1018 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">9 20 20 28 7 7 7 11 11 13 7 7 7 12 12 16 9 9 12 10 10 11 9 9 9 15 15 30 9 9 21 13 13 13 20 20 32 1 1 1 2 2 3 4 4 4 5 5 6 11 11 23 12 12 24 8 8 8 15 15 36 14 14 25 14 14 26 18 18 24 19 19 23 21 21 27 22 22 27 25 25 26 8 8 8 45 45 46 8 8 8 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 28 29 29 11 13 14 13 14 14 12 16 17 16 17 17 12 18 18 11 19 19 15 30 31 30 31 31 21 22 22 20 32 33 32 33 33 2 3 10 3 10 10 5 6 10 6 10 10 23 34 34 24 35 35 15 36 37 36 37 37 25 38 38 26 39 39 24 40 40 23 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">111.2124 110.4756 111.1195 110.1462 103.4174 105.5588 106.667 112.5708 114.2839 113.241 106.4519 105.9492 104.7445 112.5336 113.1897 113.134 110.1831 129.5666 120.2409 108.6336 129.8033 121.5613 112.1564 109.0109 109.2355 110.381 109.6201 106.2567 120.1817 120.0846 119.7055 111.0278 109.9407 110.417 109.5637 110.4185 105.3189 104.684 104.2346 113.013 104.5913 114.5964 114.5993 104.869 104.0912 114.87 104.6524 114.1053 113.1428 118.5288 121.1209 120.3496 117.9789 121.7081 120.3129 108.7015 113.1192 108.6508 110.536 109.1643 106.5799 120.0155 120.4652 119.5192 120.0798 119.7018 120.2184 120.938 119.2587 119.8033 120.7492 119.2741 119.9767 120.2001 119.8407 119.9591 120.1531 119.7394 120.1075 119.8394 120.0689 120.0916 108.8692 115.1194 108.9132 108.6 106.7632 108.2592 109.063 108.7596 115.0301 106.973 108.3193 108.403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">10 10 10 9 9 9 28 28 28 29 29 29 20 20 20 29 29 29 20 20 20 28 28 28 7 7 13 13 14 14 7 7 7 11 11 11 14 14 14 7 7 11 11 13 13 7 7 16 16 17 17 7 7 7 12 12 12 17 17 17 7 7 7 12 12 12 16 16 16 9 9 18 18 9 9 12 12 10 10 11 11 9 9 9 30 30 30 31 31 31 9 9 22 22 9 9 21 21 13 13 13 32 32 32 33 33 33 11 11 34 34 12 12 35 35 14 14 38 38 14 14 39 39 18 18 40 40 21 21 42 42 22 22 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">7 7 7 7 7 7 8 8 8 8 8 8 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 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 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">9 9 9 10 10 10 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">11 13 14 12 16 17 15 36 37 15 36 37 45 46 47 45 46 47 48 49 50 48 49 50 12 18 12 18 12 18 15 30 31 15 30 31 15 30 31 21 22 21 22 21 22 11 19 11 19 11 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 10 19 10 19 23 34 23 34 24 35 24 35 20 32 33 20 32 33 20 32 33 25 38 25 38 26 39 26 39 8 36 37 8 36 37 8 36 37 24 40 24 40 23 41 23 41 27 42 27 42 27 43 27 43 19 41 19 41 26 44 26 44 25 44 25 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">3.1349 121.5611 -117.713 -3.2088 116.7895 -123.36 -158.9192 77.9049 -40.2312 78.5097 -44.6662 -162.8022 62.1331 -60.0429 178.1921 -174.7283 63.0956 -58.6694 -58.2311 -174.5619 63.6645 179.0076 62.6768 -59.0967 -1.8414 177.0256 -115.2812 63.5858 113.6967 -67.4364 58.5407 -178.9104 -63.2002 170.6628 -66.7882 48.922 -57.792 64.757 -179.5329 167.4559 -14.4801 53.8271 -128.1089 -76.8677 101.1963 1.957 -177.5592 -113.6831 66.8006 116.4891 -63.0272 -64.3346 55.4881 176.4381 51.6078 171.4305 -67.6195 -178.5358 -58.7131 62.2369 -168.4915 -47.3424 72.1701 75.9562 -162.8948 -43.3822 -53.5669 67.5822 -172.9052 -0.0046 179.5593 -178.9936 0.5703 -179.3597 0.9296 -0.5907 179.6986 179.2879 -0.6166 -0.1742 179.9214 -176.2332 -54.8278 60.9528 61.9979 -176.5967 -60.8161 -54.7126 66.6928 -177.5266 178.9064 -1.2281 0.835 -179.2995 -179.02 0.9535 -0.9467 179.0268 179.305 -55.9818 60.9405 57.6788 -177.608 -60.6857 -57.8819 66.8313 -176.2464 0.2436 -179.7616 179.9566 -0.0486 -0.1791 179.889 179.7268 -0.2051 -0.2292 179.6864 179.9041 -0.1803 0.4523 -179.5182 -179.5211 0.5084 0.1461 -179.9225 -179.8487 0.0828 -0.2686 179.7467 179.8159 -0.1688 0.157 -179.8583 -179.8726 0.1121</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19883 LenP2D= 60975.</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= 332 RedAO= T EigKep= 4.66D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 21 out of a maximum of 291</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00114248 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000160 0.000044 0.004671 0.001143</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.678233e-06</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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">16 16 16 17 17 17 9 10 20 28 29 11 13 14 12 16 17 12 18 19 15 30 31 21 22 20 32 33 23 34 24 35 36 37 25 38 26 39 24 40 41 27 42 27 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4082 1.4023 1.4144 1.4147 1.4011 1.4096 1.5251 1.4571 1.481 1.4772 1.4766 1.5277 1.5539 1.5382 1.522 1.5644 1.5649 1.4105 1.408 1.4071 1.5429 1.109 1.1053 1.4199 1.4154 1.5428 1.1045 1.1057 1.4143 1.0942 1.4134 1.0936 1.1257 1.1081 1.4115 1.096 1.4129 1.092 1.4161 1.0953 1.0948 1.4137 1.0958 1.4126 1.0956 1.0956 1.1047 1.1212 1.1049 1.1026 1.1046 1.1216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">9 20 20 28 7 7 7 11 11 13 7 7 7 12 12 16 9 9 12 10 10 11 9 9 9 15 15 30 9 9 21 13 13 13 20 20 32 1 1 1 2 2 3 4 4 4 5 5 6 11 11 23 12 12 24 8 8 8 15 15 36 14 14 25 14 14 26 18 18 24 19 19 23 21 21 27 22 22 27 25 25 26 8 8 8 45 45 46 8 8 8 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 28 29 29 11 13 14 13 14 14 12 16 17 16 17 17 12 18 18 11 19 19 15 30 31 30 31 31 21 22 22 20 32 33 32 33 33 2 3 10 3 10 10 5 6 10 6 10 10 23 34 34 24 35 35 15 36 37 36 37 37 25 38 38 26 39 39 24 40 40 23 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">111.1133 111.7965 113.4449 111.6341 102.4409 107.1755 108.345 111.7148 113.7933 112.5953 106.0432 107.3727 107.7884 111.8315 112.235 111.2272 111.4433 128.8497 119.6956 108.7838 129.0852 122.1242 113.9451 107.915 108.0464 109.907 110.0409 106.7073 119.5633 121.6521 118.7846 110.7302 109.8729 109.3281 108.9142 110.5647 107.3669 106.9015 106.7554 110.1828 107.3012 113.1821 112.1712 107.2049 106.5126 112.2288 107.1113 113.331 110.0902 118.9211 120.9881 120.087 118.0147 121.017 120.9682 113.4243 111.4801 107.2857 109.0929 108.6075 106.6783 120.7105 120.4964 118.7874 120.4689 119.3553 120.1688 120.855 119.5482 119.5965 120.3892 119.7605 119.8499 120.194 119.6765 120.1287 120.503 119.4421 120.0549 119.334 120.2893 120.3758 109.7143 113.5072 109.6731 107.9719 107.9685 107.8401 110.5147 109.3259 113.0733 107.6654 108.1102 107.9783</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">10 10 10 9 9 9 28 28 28 29 29 29 20 20 20 29 29 29 20 20 20 28 28 28 7 7 13 13 14 14 7 7 7 11 11 11 14 14 14 7 7 11 11 13 13 7 7 16 16 17 17 7 7 7 12 12 12 17 17 17 7 7 7 12 12 12 16 16 16 9 9 18 18 9 9 12 12 10 10 11 11 9 9 9 30 30 30 31 31 31 9 9 22 22 9 9 21 21 13 13 13 32 32 32 33 33 33 11 11 34 34 12 12 35 35 14 14 38 38 14 14 39 39 18 18 40 40 21 21 42 42 22 22 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">7 7 7 7 7 7 8 8 8 8 8 8 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 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 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">9 9 9 10 10 10 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">11 13 14 12 16 17 15 36 37 15 36 37 45 46 47 45 46 47 48 49 50 48 49 50 12 18 12 18 12 18 15 30 31 15 30 31 15 30 31 21 22 21 22 21 22 11 19 11 19 11 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 10 19 10 19 23 34 23 34 24 35 24 35 20 32 33 20 32 33 20 32 33 25 38 25 38 26 39 26 39 8 36 37 8 36 37 8 36 37 24 40 24 40 23 41 23 41 27 42 27 42 27 43 27 43 19 41 19 41 26 44 26 44 25 44 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-4.2244 113.47 -124.7826 3.1946 122.8913 -117.188 -166.4099 69.9777 -46.4753 66.2734 -57.3389 -173.7919 56.751 -64.1319 175.1838 -174.9634 64.1536 -56.5306 -60.2642 -178.596 61.0778 172.3344 54.0026 -66.3236 3.7775 -177.4763 -110.6385 68.1078 120.4901 -60.7637 59.5902 -178.0588 -63.0288 171.0473 -66.6018 48.4283 -59.4516 62.8994 177.9295 -171.6204 8.4509 75.1602 -104.7685 -53.2629 126.8085 -0.7096 178.3363 -117.4462 61.5997 116.7406 -64.2136 -66.173 53.4549 175.0459 49.7572 169.3851 -69.0238 176.1215 -64.2506 57.3405 177.9397 -60.4419 59.4882 61.5346 -176.847 -56.9169 -64.6071 57.0113 176.9414 -2.0367 178.8378 179.0873 -0.0382 -178.5484 2.1584 0.1082 -179.185 -179.0189 0.8512 -0.0856 179.7846 177.7805 -61.8656 55.7236 56.5303 176.8842 -65.5267 -60.6994 59.6545 177.2437 -179.1519 1.7304 0.7788 -178.3389 179.4536 -1.5083 -0.4755 178.5625 174.6557 -60.4364 55.4759 53.7319 178.6399 -65.4478 -64.0143 60.8937 176.806 -0.0553 -179.835 179.2445 -0.5353 0.1383 179.9301 -179.7319 0.0599 -0.4425 179.8873 178.6901 -0.9801 -0.1644 179.8024 -179.1946 0.7722 -0.0702 -179.8618 179.7095 -0.0822 -0.2058 -179.8498 179.463 -0.181 0.5079 -179.8484 -179.4587</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-2.174888"
                                 y3="-1.253026"
                                 z3="1.727302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.875661"
                                 y3="0.539552"
                                 z3="2.814154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.653528"
                                 y3="0.258564"
                                 z3="1.696512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.036101"
                                 y3="2.692422"
                                 z3="0.390792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.114997"
                                 y3="2.896418"
                                 z3="1.266632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.315944"
                                 y3="2.751019"
                                 z3="-0.835964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.22808"
                                 y3="0.461119"
                                 z3="0.566125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.6022"
                                 y3="2.09748"
                                 z3="0.092069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.313775"
                                 y3="-0.429283"
                                 z3="-0.509357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.633851"
                                 y3="0.68932"
                                 z3="0.391883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.885658"
                                 y3="-0.662717"
                                 z3="-1.41114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.024974"
                                 y3="-0.009845"
                                 z3="-0.88641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.419395"
                                 y3="0.382766"
                                 z3="-1.197956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.828648"
                                 y3="-1.677291"
                                 z3="0.178177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.518596"
                                 y3="0.808658"
                                 z3="-0.218982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.326045"
                                 y3="0.074006"
                                 z3="1.644928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.777117"
                                 y3="2.237826"
                                 z3="0.312397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.971197"
                                 y3="-1.366908"
                                 z3="-2.601925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.251327"
                                 y3="-0.061268"
                                 z3="-1.530153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.563047"
                                 y3="1.697849"
                                 z3="-0.91471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.157993"
                                 y3="-2.812691"
                                 z3="-0.575964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.01611"
                                 y3="-1.687696"
                                 z3="1.567421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.21288"
                                 y3="-1.424366"
                                 z3="-3.26086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.334912"
                                 y3="-0.783974"
                                 z3="-2.733888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.654177"
                                 y3="-3.954092"
                                 z3="0.059401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.510426"
                                 y3="-2.832184"
                                 z3="2.198955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.828596"
                                 y3="-3.967157"
                                 z3="1.447131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.323997"
                                 y3="3.324289"
                                 z3="-0.360867">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.573151"
                                 y3="0.988677"
                                 z3="0.332222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.849211"
                                 y3="-0.219476"
                                 z3="-2.022424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.972399"
                                 y3="1.281754"
                                 z3="-1.670317">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.07126"
                                 y3="1.359833"
                                 z3="0.63722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.004518"
                                 y3="-0.081312"
                                 z3="0.227575">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.101663"
                                 y3="-1.870973"
                                 z3="-3.021536">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.131368"
                                 y3="0.440025"
                                 z3="-1.127177">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.989354"
                                 y3="1.179051"
                                 z3="-1.798627">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.064916"
                                 y3="2.616548"
                                 z3="-1.295575">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.028115"
                                 y3="-2.814136"
                                 z3="-1.656737">
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                           </atom>
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                                 id="a39"
                                 x3="0.774269"
                                 y3="-0.796667"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.294597"
                                 y3="-1.978563"
                                 z3="-4.196755">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.289954"
                                 y3="-0.839795"
                                 z3="-3.257056">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.904115"
                                 y3="-4.83569"
                                 z3="-0.528228">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.646521"
                                 y3="-2.836854"
                                 z3="3.27975">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.211392"
                                 y3="-4.858883"
                                 z3="1.940356">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.60236"
                                 y3="4.15358"
                                 z3="-0.440197">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.853185"
                                 y3="3.227181"
                                 z3="-1.319268">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.056459"
                                 y3="3.612993"
                                 z3="0.410299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.024251"
                                 y3="0.098894"
                                 z3="0.682353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.256153"
                                 y3="1.285439"
                                 z3="1.144283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.176152"
                                 y3="0.701283"
                                 z3="-0.540774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 F 6 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2212191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,27,25,26,23,24,15,21,22,18,19,13,20,14,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2)(4,5)(9,10)(20,21)(22,23,24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:50FFFFFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s9;s10s11;s9;s9;s13;s1s2s3s10;s4s5s6s10;s11;s12;s8s15;s14;s14;s18;s19s23;s21;s22;s25s26;s8;s8;s13;s13;s15;s15;s18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1982821 0.1332375 0.1130013</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="332">1.13095 0.86125 1.03040 0.89202 1.41582 1.11684 1.41415 0.48246 0.28085 0.48353 1.13095 0.86126 1.03023 0.89194 1.39162 1.38878 1.16715 0.46431 0.46406 0.31896 1.13095 0.86127 1.02831 0.89592 1.11987 1.41348 1.41454 0.28369 0.48725 0.48865 1.13095 0.86127 1.02875 0.89477 1.16389 1.37156 1.41233 0.31226 0.45793 0.49020 1.13095 0.86125 1.03096 0.89125 1.34742 1.32726 1.27219 0.43648 0.42389 0.38033 1.13095 0.86126 1.02990 0.89005 1.38380 1.35781 1.20626 0.46801 0.44830 0.34093 1.13237 0.85924 0.93792 0.96178 0.98191 1.24272 1.19512 0.21706 0.41103 0.38261 1.15955 0.83075 0.84364 0.76431 0.95220 0.89701 1.11589 0.13793 0.05121 0.33122 1.17444 0.81351 0.73708 0.65716 0.90015 0.84146 0.78617 -0.02924 0.00948 0.00944 1.17432 0.81370 0.73313 0.63237 0.77169 0.88171 0.91893 0.03879 0.09310 0.05850 1.17434 0.81362 0.75544 0.41798 0.88857 0.82764 0.89438 -0.13534 0.11174 -0.03909 1.17427 0.81369 0.74775 0.42924 0.94045 0.84280 0.85179 -0.06910 0.11935 -0.00976 1.17428 0.81404 0.72452 0.65061 0.87570 0.90291 0.89224 0.08126 0.17886 0.15072 1.17433 0.81378 0.75261 0.41180 0.80007 0.88637 0.92636 0.18204 -0.12227 -0.21587 1.17425 0.81414 0.72249 0.62847 0.86938 0.91271 0.89034 0.10227 0.12799 0.12282 1.17463 0.81374 0.82277 0.21765 0.75776 0.76292 0.85579 0.08341 0.09520 0.08490 1.17463 0.81375 0.82276 0.21510 0.72181 0.92804 0.72622 0.09008 0.09125 0.09112 1.17432 0.81396 0.75164 0.54126 0.93397 0.82369 0.88550 0.14750 0.21259 0.10140 1.17433 0.81396 0.75271 0.55410 0.93453 0.81819 0.88311 0.15120 0.19351 0.08602 1.17437 0.81413 0.72968 0.64855 0.84800 0.91820 0.85166 0.09533 0.17713 0.13707 1.17433 0.81397 0.75050 0.53336 0.79585 0.90510 0.93840 0.21061 0.05620 0.20030 1.17435 0.81397 0.75351 0.54657 0.77563 0.93490 0.92014 0.19464 0.12869 0.10958 1.17439 0.81407 0.75614 0.53518 0.90889 0.80958 0.89747 -0.01268 0.19461 0.17500 1.17438 0.81411 0.75580 0.53184 0.93515 0.80661 0.87914 0.11349 0.14438 0.07206 1.17438 0.81408 0.75411 0.52188 0.77985 0.91736 0.92661 0.22039 0.14435 0.00426 1.17438 0.81408 0.75455 0.52670 0.77455 0.90334 0.94499 0.21404 -0.01931 0.15897 1.17439 0.81413 0.75534 0.53056 0.78074 0.91945 0.92109 0.22715 0.11467 0.00501 1.17430 0.81430 0.73563 0.68004 0.91254 0.83715 0.92818 0.20635 0.13082 0.21202 1.17429 0.81431 0.73468 0.68842 0.88085 0.86430 0.93531 0.17099 0.15547 0.21467 0.51311 0.28149 0.51043 0.26157 0.50641 0.24600 0.51476 0.26581 0.51917 0.23781 0.51419 0.21058 0.51617 0.29770 0.51416 0.27100 0.52260 0.26998 0.51188 0.20991 0.51703 0.24554 0.51654 0.24348 0.51961 0.25104 0.51875 0.24620 0.51917 0.24736 0.51473 0.25293 0.51687 0.28951 0.51441 0.26262 0.51545 0.25450 0.51436 0.25816 0.51613 0.28983</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6977 -2.9700 -4.7441</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.2114 -167.7509 -159.8301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2494 6.9507 1.0335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7194 -5.8201 2.1007 0.2494 6.9507 1.0335</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.2792 -26.0516 2.7243 17.5205 10.8449 -34.9417 -28.7967 -35.9238 -2.0936 -20.3569</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6923.3074 -3892.6285 -2261.5218 -63.9391 11.8496 -282.5565 1.1222 -28.1273 84.3397 -1872.1149 -1551.2842 -1014.9402 4.5105 -32.5210 -63.3565</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="-2.479895"
                                 y3="-1.190742"
                                 z3="1.740186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.038684"
                                 y3="0.669592"
                                 z3="2.941144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.874833"
                                 y3="0.58954"
                                 z3="1.611148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.090143"
                                 y3="2.730033"
                                 z3="0.069654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.370786"
                                 y3="2.976574"
                                 z3="1.525697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.957087"
                                 y3="2.756278"
                                 z3="-0.686185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.280801"
                                 y3="0.406605"
                                 z3="0.747567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.664475"
                                 y3="2.221278"
                                 z3="-0.083502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.297603"
                                 y3="-0.436986"
                                 z3="-0.383712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.674987"
                                 y3="0.743725"
                                 z3="0.490964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.917327"
                                 y3="-0.659288"
                                 z3="-1.282808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.046781"
                                 y3="0.037698"
                                 z3="-0.805122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.384206"
                                 y3="0.422384"
                                 z3="-1.087605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.867671"
                                 y3="-1.731566"
                                 z3="0.220461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.534104"
                                 y3="0.862379"
                                 z3="-0.157732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.513539"
                                 y3="0.216539"
                                 z3="1.701875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.775439"
                                 y3="2.30053"
                                 z3="0.367144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.012827"
                                 y3="-1.41337"
                                 z3="-2.468035">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.282869"
                                 y3="0.009162"
                                 z3="-1.476751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.595378"
                                 y3="1.661598"
                                 z3="-0.942148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.624918"
                                 y3="-2.61183"
                                 z3="-0.596699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.656236"
                                 y3="-2.073849"
                                 z3="1.577429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.247524"
                                 y3="-1.451725"
                                 z3="-3.156659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.374089"
                                 y3="-0.746741"
                                 z3="-2.667588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.144261"
                                 y3="-3.814832"
                                 z3="-0.072028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="1.181825"
                                 y3="-3.275226"
                                 z3="2.103568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.922891"
                                 y3="-4.153862"
                                 z3="1.282489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.469934"
                                 y3="3.231905"
                                 z3="-0.799035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.516012"
                                 y3="1.189733"
                                 z3="0.541989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.788718"
                                 y3="-0.16681"
                                 z3="-1.93557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.889673"
                                 y3="1.309237"
                                 z3="-1.524174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.137766"
                                 y3="1.495826"
                                 z3="0.655624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.988022"
                                 y3="-0.030451"
                                 z3="0.310628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.153763"
                                 y3="-1.972864"
                                 z3="-2.850565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.148022"
                                 y3="0.553661"
                                 z3="-1.088199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.019365"
                                 y3="1.010191"
                                 z3="-1.756442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.096299"
                                 y3="2.514028"
                                 z3="-1.44429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.828778"
                                 y3="-2.361353"
                                 z3="-1.644089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.095363"
                                 y3="-1.392266"
                                 z3="2.220308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.334062"
                                 y3="-2.037304"
                                 z3="-4.07821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.322591"
                                 y3="-0.789712"
                                 z3="-3.212678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.724791"
                                 y3="-4.482627"
                                 z3="-0.71836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.010753"
                                 y3="-3.521991"
                                 z3="3.15722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.327368"
                                 y3="-5.086045"
                                 z3="1.691998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.811178"
                                 y3="4.034426"
                                 z3="-1.17644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.04041"
                                 y3="2.81468"
                                 z3="-1.669372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.198136"
                                 y3="3.687312"
                                 z3="-0.103994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.911612"
                                 y3="0.525719"
                                 z3="1.181956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.270357"
                                 y3="1.678462"
                                 z3="1.183996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.057941"
                                 y3="0.554045"
                                 z3="-0.206457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 F 6 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2212191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,27,25,26,23,24,15,21,22,18,19,13,20,14,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2)(4,5)(9,10)(20,21)(22,23,24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:50FFFFFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s9;s10s11;s9;s9;s13;s1s2s3s10;s4s5s6s10;s11;s12;s8s15;s14;s14;s18;s19s23;s21;s22;s25s26;s8;s8;s13;s13;s15;s15;s18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.348050 2.820779 2.748631 2.528479 3.152515 3.097470 2.533651 5.245066 8.207385 0.000000 7.413512 7.000145 7.850862 6.372656 5.384201 4.130780 4.544257 2.096813 4.203095 5.444663 5.119102 5.743868 2.726437 5.075751 2.167773 6.829868 5.201991 5.775588 6.853407 1.108090 5.399796 6.011098 6.871379 7.348129 6.545529 7.054641 7.298833 2.562391 3.399128 3.022915 2.515373 2.522927 3.092868 5.716005 7.513323 1.791930 0.000000 5.602528 6.720733 7.199689 7.283880 6.984140 5.904979 4.222787 5.610447 2.763374 5.145516 3.250945 4.634573 2.873414 2.190184 3.619280 6.057782 6.226443 3.106812 5.637045 4.449465 1.096049 3.440304 4.442019 5.542956 2.164142 3.911348 3.433191 6.727308 5.566403 2.214178 3.790717 4.501331 3.255437 2.353078 6.672965 4.022263 5.041415 0.000000 2.627373 3.053690 4.478961 5.636144 4.660348 5.173565 2.355081 6.264345 2.781076 3.269133 3.719492 3.973261 3.987024 2.170477 4.084845 3.108601 4.535511 4.817582 5.200452 5.619370 3.429636 1.091983 5.865529 6.028709 3.914283 2.177053 3.441769 7.706193 6.234333 4.651936 4.685104 3.867909 3.724096 5.110080 5.721815 6.081458 6.139547 4.344815 0.000000 5.881468 7.529002 6.453145 6.364271 7.580940 6.031611 5.785905 9.114425 4.809989 5.389421 3.423499 3.886036 5.368361 5.368720 6.890381 6.206562 6.236188 2.174309 3.443232 7.659963 5.303256 6.397614 1.095285 2.176481 6.266138 7.218607 7.165093 9.970954 9.663523 5.008689 5.302350 7.408741 7.184284 2.502992 4.352438 7.419156 7.559166 4.833135 6.781557 0.000000 5.299737 6.724233 5.037074 4.968021 6.734260 5.503075 5.783664 9.981240 5.428964 4.803977 3.916277 3.414710 6.209077 6.293834 7.686115 5.332733 5.371471 3.449345 2.175468 8.594095 6.748060 7.027293 2.178830 1.094817 7.799693 8.046045 8.398218 10.857837 10.715121 6.274321 5.867225 7.869158 8.150780 4.348575 2.519630 8.657280 8.311547 6.539868 7.028423 2.501975 0.000000 6.630966 7.913787 8.643409 9.298220 8.800524 8.121515 5.923437 7.007692 4.729740 6.937958 5.310513 6.573337 5.098297 3.449437 5.377708 7.441761 8.212283 5.143101 7.539449 6.209630 2.173569 3.918134 6.313128 7.413008 1.095769 3.435381 2.180487 8.188792 6.446321 4.580841 6.128841 6.162331 4.577114 4.373932 8.528572 5.737995 7.044016 2.481857 5.009989 6.546770 8.338155 0.000000 4.430275 5.187979 6.569930 8.089390 7.110903 7.619766 4.786273 7.539038 4.750162 5.702496 5.623737 6.141666 5.806557 3.442477 5.703701 5.339970 7.032008 6.339137 7.237259 7.096105 3.911202 2.172220 7.400503 7.801106 3.434915 1.095601 2.178503 9.008405 7.024040 6.148087 6.728364 5.718971 4.919708 6.312637 7.826078 7.330519 7.871272 5.006877 2.500294 8.108239 8.745600 4.345212 0.000000 6.187527 7.331448 8.407502 9.647409 8.871855 8.828670 6.153348 7.874733 5.481082 7.172694 6.242891 7.184811 6.241677 3.943179 6.232814 7.179963 8.552762 6.476983 8.214429 7.353724 3.442863 3.446612 7.592588 8.387023 2.182039 2.181909 1.095566 9.234135 7.132696 6.135817 7.301394 6.665661 5.282392 6.040097 9.025876 7.205462 8.257642 4.336128 4.347983 8.019916 9.313231 2.516323 2.515276 0.000000 9.432329 8.671633 9.751137 8.104632 6.829149 5.928481 6.541494 2.122155 6.402679 7.461855 7.406621 7.946277 4.979847 7.123850 4.035433 8.747139 6.983736 8.078721 9.044696 2.676448 7.393313 7.884057 9.156658 9.595920 8.363195 8.795548 9.024222 1.104733 3.397362 5.230863 4.788086 4.116805 4.696647 7.971253 9.612012 3.179523 2.307415 7.072439 7.951465 9.815327 10.528262 8.780833 9.503856 9.878270 0.000000 10.013196 9.546205 10.678254 9.295072 8.072206 7.066472 7.183184 2.181813 6.723548 8.275461 7.786398 8.594255 5.267046 7.141222 4.288440 9.554355 8.093161 8.262107 9.738150 2.799399 7.077727 7.964218 9.439496 10.114987 7.853784 8.656089 8.615568 1.121163 2.793844 5.199715 5.368197 4.730287 4.618685 7.917296 10.452469 2.710791 2.967970 6.673065 8.256609 9.973768 11.079947 8.071458 9.420554 9.354514 1.800493 0.000000 10.124457 9.285726 10.677200 9.339092 7.774935 7.238990 7.311964 2.121743 7.204468 8.426431 8.420947 9.043777 5.899251 7.608112 4.626907 9.549906 8.106974 9.143502 10.261710 3.402993 7.799761 8.168893 10.346866 10.856350 8.527432 8.860792 9.037923 1.104878 2.668424 6.136114 5.987648 4.676134 4.929352 8.940238 10.855017 3.826827 3.576923 7.619024 8.273350 11.016534 11.848770 8.898846 9.461422 9.756035 1.787255 1.799103 0.000000 7.608695 7.170918 8.797153 8.374025 6.752286 6.550341 5.211913 2.130113 4.966608 6.626333 6.438620 7.252991 4.195734 4.730039 2.749663 7.449750 6.966385 7.223675 8.630473 2.744906 4.879569 5.002237 8.601575 9.224478 5.298216 5.404430 5.553471 3.399925 1.102620 4.466658 4.910503 2.985356 2.183744 6.939897 9.339773 3.108859 3.761104 5.081887 5.287069 9.313336 10.310852 5.785923 5.958383 6.199222 4.228847 3.826696 3.647531 0.000000 9.225432 8.552518 10.212399 9.485068 7.758152 7.542891 6.687732 2.116614 6.527375 8.030100 7.950660 8.707667 5.532845 6.461091 4.052877 8.919767 8.111045 8.714443 10.056354 3.417057 6.569443 6.764095 10.059505 10.664504 6.984164 7.160852 7.275037 2.643155 1.104565 5.763836 6.035087 4.170232 3.802220 8.418977 10.722437 3.762941 4.204842 6.636700 6.973798 10.748663 11.731716 7.358601 7.655179 7.846259 3.640251 3.079866 2.387386 1.781855 0.000000 8.929074 8.687698 10.097770 9.407370 8.003436 7.368215 6.411829 2.176357 5.847655 7.766631 7.161360 8.143189 4.757894 5.687283 3.537637 8.787828 8.046184 7.679923 9.442525 2.798595 5.461388 6.266299 9.039223 9.834247 5.867031 6.616347 6.440496 2.804966 1.121587 4.662160 5.386807 4.122852 3.167558 7.208457 10.243981 2.601215 3.760995 5.334056 6.725300 9.598505 10.890293 6.061353 7.307702 7.023669 3.822085 2.692749 3.138075 1.800712 1.800776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1939706 0.1286611 0.1075060</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= 318 318 319 319 319 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19730 LenP2D= 60281.</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= 332 RedAO= T EigKep= 4.91D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 317 317 317 317 317 MxSgAt= 50 MxSgA2= 50.</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">-1539.53510613964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.70859005457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173483914931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.98452068671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275930632138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.01998491671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035464229996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03069471062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010709793912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03318057546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002485864847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03326530325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084727790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03328347544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018172185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03344368080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160205363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03345010566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006424862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03344708542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003020245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03345133175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004246332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03345142070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03345142186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03345142203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.03345142201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1540.03345142</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">1.534662701555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.847773313467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.657214565904e+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=      353306 IEndB=      353306 NGot=   939524096 MDV=   939297987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297987 LenY=   939187322</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">6.67912980e-01 -1.16847187e+00 -1.86645566e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">9 9 9 9 9 9 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018210581 -0.065967760 -0.012353082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034601250 0.034876120 0.050813780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069080260 0.019152525 -0.013260646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072723590 0.006678996 0.005839547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037933702 0.018382305 0.055183064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029411834 0.007998182 -0.063881105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006469759 0.003044106 0.001943234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010232244 0.001278524 -0.017670383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002711769 0.001655871 -0.004447670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002471022 0.002277193 0.002653321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578022 0.008994391 0.015267450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010158914 -0.002003986 0.001747363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004511618 0.001666932 -0.005677540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228188 0.002284178 -0.003249031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050703 0.001120162 0.002710448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008961626 0.015538685 -0.023068199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229265 -0.029467294 0.005948048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002414853 -0.005587890 -0.008288495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011600495 0.002997411 -0.000608412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913852 0.005240441 0.016315573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311337 -0.000192804 -0.005387513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497177 0.007707956 0.007762858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005368010 -0.006848045 -0.009146048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012474350 0.002543355 -0.001006508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618264 -0.007715753 -0.005766206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001273187 0.000308356 0.008528785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003709882 -0.009118608 0.004961582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007859794 0.000448732 0.015164021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010950828 0.004348266 0.013837189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430702 -0.001962013 -0.000085634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524911 -0.001482886 0.001475361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561347 0.000302722 -0.005770391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459543 0.000262552 -0.002966764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399320 -0.000345170 -0.003065932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002199948 0.001534280 0.001570365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004267258 -0.002983828 -0.003805893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001838524 -0.001590680 0.002651819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420243 -0.001294638 -0.003032297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118925 -0.000878514 -0.000749149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575641 -0.001445422 -0.002754647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002541325 -0.000320768 -0.001808477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125343 -0.004046328 -0.002699821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586109 0.000039603 0.004158291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710700 -0.004165566 0.002104753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001434275 0.000977999 -0.001406864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004798686 -0.003171968 -0.009879977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002342170 -0.000077355 0.001130642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730107 -0.000983769 -0.000088862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001872072 0.000860054 0.000979116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004696790 -0.000868851 -0.010821063</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072723590</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015406692</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07365362941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07360382758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049801830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07383695624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233128655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384272907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005772830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384171910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001009966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384360361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001884508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384364377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384364449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384364459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07384364470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</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">-1540.07384364</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.532858411942e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.747841697508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.608432485171e+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=      353306 IEndB=      353306 NGot=   939524096 MDV=   939297987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297987 LenY=   939187322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-24.321668 -24.320918 -24.320861 -24.319944 -24.319681 -24.319496 -18.809688 -13.983848 -10.171394 -10.171153 -10.042815 -9.996310 -9.952075 -9.946041 -9.936430 -9.934451 -9.933988 -9.931921 -9.928481 -9.917177 -9.915573 -9.915248 -9.913337 -9.912121 -9.909807 -9.908735 -9.905419 -9.903850 -9.888141 -1.211875 -1.206819 -1.133142 -1.132023 -1.129639 -1.128842 -0.990754 -0.829904 -0.813997 -0.797387 -0.772950 -0.738199 -0.708623 -0.703030 -0.690157 -0.682098 -0.663679 -0.648800 -0.630480 -0.612703 -0.599685 -0.581578 -0.573047 -0.558417 -0.552310 -0.549192 -0.541460 -0.536395 -0.529754 -0.520097 -0.518479 -0.510839 -0.499332 -0.477603 -0.459656 -0.442710 -0.439611 -0.427277 -0.423866 -0.416918 -0.414670 -0.409921 -0.407825 -0.406232 -0.404405 -0.402752 -0.399791 -0.396773 -0.387940 -0.387100 -0.381927 -0.378546 -0.375632 -0.371400 -0.369659 -0.369215 -0.361861 -0.360978 -0.356601 -0.351158 -0.346936 -0.341517 -0.339017 -0.332983 -0.329951 -0.327715 -0.321237 -0.318032 -0.310694 -0.306734 -0.297125 -0.295533 -0.283472 -0.261055 -0.255553 -0.244875 -0.233675 -0.228985 -0.154912 -0.072603 -0.067100 -0.046506 -0.043520 -0.030797 -0.002438 0.027852 0.029015 0.038026 0.046333 0.048190 0.062185 0.073549 0.077361 0.086270 0.090968 0.098861 0.103258 0.107197 0.110227 0.116517 0.120923 0.122952 0.127091 0.132120 0.133395 0.136662 0.149439 0.153880 0.157172 0.158077 0.163252 0.164363 0.172484 0.177034 0.181164 0.184055 0.186929 0.192776 0.195013 0.199055 0.207294 0.209248 0.214298 0.217961 0.221610 0.227542 0.235454 0.240284 0.242044 0.244030 0.250099 0.252817 0.255095 0.265300 0.267910 0.272237 0.274725 0.277233 0.283597 0.290812 0.293592 0.299651 0.305990 0.311878 0.317014 0.322273 0.328922 0.333370 0.337080 0.340273 0.347339 0.354397 0.357604 0.360815 0.364303 0.368221 0.371279 0.375176 0.378573 0.388751 0.396630 0.397044 0.404055 0.408169 0.416150 0.420545 0.423279 0.429031 0.433266 0.442516 0.448849 0.451996 0.458929 0.464436 0.469757 0.474984 0.491372 0.506453 0.508569 0.511392 0.522026 0.531547 0.540049 0.552635 0.564390 0.574715 0.590939 0.599122 0.611954 0.612594 0.618999 0.643837 0.649921 0.654784 0.659772 0.674606 0.682706 0.695872 0.699494 0.704633 0.712822 0.738729 0.757210 0.776556 0.788394 0.796265 0.803545 0.824422 0.830803 0.839709 0.842124 0.876661 0.883776 0.898163 0.904237 0.908329 0.915538 0.917722 0.921853 0.932835 0.935146 0.948330 0.951961 0.963658 0.970629 0.982796 1.000343 1.005546 1.025746 1.030971 1.034379 1.041933 1.053258 1.058003 1.062925 1.070854 1.077609 1.092801 1.097951 1.107725 1.109135 1.121683 1.129912 1.138506 1.140603 1.149313 1.166395 1.182867 1.187414 1.200379 1.204651 1.223658 1.230161 1.246059 1.248583 1.271810 1.285038 1.310285 1.336418 1.349739 1.365397 1.390915 1.398753 1.466812 1.499434 1.520417 1.575697 1.824055 1.830599 1.861551 1.942195 1.983887 2.160493 2.173977 22.223592 22.333799 22.366312 22.390425 22.504926 22.527174 22.552727 22.559599 22.568866 22.582743 22.597935 22.600761 22.637711 22.658394 22.672462 22.681533 22.693161 22.703746 22.711092 22.770713 22.797638 31.539491 41.593532 52.901572 52.906578 52.962121 52.969168 53.031908 53.045253</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">37.166443 37.166480 37.166256 37.166084 37.166109 37.166115 29.116306 22.050022 15.964406 15.964420 15.956127 15.958210 15.951570 15.951544 15.954060 15.954052 15.955672 15.955744 15.953941 15.954287 15.955571 15.958612 15.955941 15.955672 15.956011 15.954100 15.957716 15.957704 15.956620 3.250022 3.323352 3.842873 3.852788 3.888476 3.896134 2.356774 1.744249 1.609714 1.566208 1.701944 1.723644 1.535898 1.738209 1.625029 1.615992 2.799292 1.707983 1.416696 2.234820 1.666293 1.808828 1.602815 1.629358 1.760683 1.932751 2.319962 2.210602 2.815009 1.991395 2.560461 1.404103 1.578118 1.275494 1.613780 1.501984 1.467704 1.207218 1.139751 1.825295 1.451836 2.471582 1.898573 2.490950 2.600637 3.029121 1.830231 1.595146 1.749850 2.084532 2.611766 1.341610 2.899156 2.345064 2.873724 3.271014 2.838388 3.396499 3.435020 1.499762 1.400817 1.256617 1.092556 1.531105 1.420668 1.230280 1.633629 1.146568 1.399663 1.403354 1.494394 1.584390 1.184424 2.030807 1.268038 1.616857 1.142835 1.237053 1.653187 1.563267 1.463032 1.498048 1.499624 2.892907 3.142867 3.743705 3.991009 3.125305 2.840628 3.242473 1.468930 1.826375 1.438452 1.594962 1.432439 1.481688 1.247899 1.535415 1.289889 1.344155 1.420733 1.371488 1.181367 1.353460 1.333895 1.440064 1.467127 1.422673 1.671936 1.892449 1.386424 1.609974 1.430879 2.035553 1.736351 1.564402 1.715028 1.254262 1.251069 1.591022 1.340345 1.579647 1.434280 1.344795 1.477078 1.470509 1.627593 1.628899 1.463597 1.219456 1.422496 1.607268 1.427296 1.690715 1.422833 1.560202 1.558731 1.745504 1.515882 1.569276 1.656239 1.544292 1.685809 1.574196 1.683110 1.498024 1.706543 1.744307 1.582110 1.670290 1.667826 1.665565 2.022111 1.806688 1.819738 1.724161 1.971228 2.016837 2.056735 2.051394 1.983483 1.829876 1.937012 2.011272 1.996483 1.916522 2.052549 2.153007 1.793964 1.840127 1.915931 2.065567 2.352219 2.099525 2.005897 1.820103 2.064008 2.151362 2.041789 2.271669 1.856899 2.112883 1.853259 2.093814 1.933115 2.167039 2.243450 3.084301 1.882853 2.812560 2.525614 2.118699 2.335854 2.143317 2.258813 2.299913 2.220612 2.606200 2.879762 2.421731 2.783722 2.796147 2.698452 2.867056 2.560286 2.618791 3.045198 3.203815 2.717440 2.900679 3.026894 2.953780 2.956585 3.010038 2.978390 2.982308 2.962939 2.900510 3.020660 3.025675 3.025497 3.050354 2.927112 2.934742 3.120209 3.067081 3.084760 3.022763 3.006020 2.686537 3.115044 2.914654 3.261845 3.144582 3.099070 2.979539 3.081450 3.102514 2.992812 3.172335 3.024831 3.079416 2.866496 2.627933 2.892627 3.049237 2.865612 3.415854 2.890534 2.880985 3.166914 2.842406 2.687978 3.047093 3.216349 2.950772 3.171141 3.040050 3.090000 3.022021 3.069557 3.227214 3.289065 3.118170 3.750673 3.016813 3.248462 6.255848 6.232492 5.714976 6.473299 6.458070 6.486703 6.481323 57.399270 57.397173 57.392430 57.402904 57.408722 57.396702 57.405588 57.405678 57.401978 57.407553 57.399313 57.400377 57.400318 57.401408 57.398441 57.396304 57.396876 57.395157 57.391431 57.386785 57.391817 80.072071 105.837728 135.439433 135.438741 135.431009 135.429639 135.433946 135.431244</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.532858411942D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20855.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 12:45:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">F F F F F F O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.108263 -0.109257 -0.123929 -0.123913 -0.102000 -0.117265 -0.321766 -0.083699 0.100342 -0.116243 0.290722 0.159518 -0.445146 0.390786 -0.364856 0.331231 0.325236 -0.385829 -0.361666 -0.394126 -0.378612 -0.351979 -0.252673 -0.226950 -0.257272 -0.246287 -0.242523 -0.631323 -0.633301 0.205407 0.228000 0.247596 0.219431 0.243020 0.275227 0.186128 0.214841 0.207423 0.278203 0.237426 0.239976 0.229353 0.235046 0.233466 0.232332 0.193618 0.222963 0.230053 0.227488 0.194046</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-24.31950 -18.80969 -13.98385 -10.17139 -10.17115 -10.04282 -9.99631 -9.95207 -9.94604 -9.93643 -9.93445 -9.93399 -9.93192 -9.92848 -9.91718 -9.91557 -9.91525 -9.91334 -9.91212 -9.90981 -9.90874 -9.90542 -9.90385 -9.88814 -1.21188 -1.20682 -1.13314 -1.13202 -1.12964 -1.12884 -0.99075 -0.82990 -0.81400 -0.79739 -0.77295 -0.73820 -0.70862 -0.70303 -0.69016 -0.68210 -0.66368 -0.64880 -0.63048 -0.61270 -0.59969 -0.58158 -0.57305 -0.55842 -0.55231 -0.54919 -0.54146 -0.53639 -0.52975 -0.52010 -0.51848 -0.51084 -0.49933 -0.47760 -0.45966 -0.44271 -0.43961 -0.42728 -0.42387 -0.41692 -0.41467 -0.40992 -0.40783 -0.40623 -0.40440 -0.40275 -0.39979 -0.39677 -0.38794 -0.38710 -0.38193 -0.37855 -0.37563 -0.37140 -0.36966 -0.36922 -0.36186 -0.36098 -0.35660 -0.35116 -0.34694 -0.34152 -0.33902 -0.33298 -0.32995 -0.32771 -0.32124 -0.31803 -0.31069 -0.30673 -0.29713 -0.29553 -0.28347 -0.26106 -0.25555 -0.24487 -0.23368 -0.22898 -0.15491</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.07260 -0.06710 -0.04651 -0.04352 -0.03080 -0.00244 0.02785 0.02901 0.03803 0.04633 0.04819 0.06218 0.07355 0.07736 0.08627 0.09097 0.09886 0.10326 0.10720 0.11023 0.11652 0.12092 0.12295 0.12709 0.13212 0.13339 0.13666 0.14944 0.15388 0.15717 0.15808 0.16325 0.16436 0.17248 0.17703 0.18116 0.18406 0.18693 0.19278 0.19501 0.19906 0.20729 0.20925 0.21430 0.21796 0.22161 0.22754 0.23545 0.24028 0.24204 0.24403 0.25010 0.25282 0.25510 0.26530 0.26791 0.27224 0.27473 0.27723 0.28360 0.29081 0.29359 0.29965 0.30599 0.31188 0.31701 0.32227 0.32892 0.33337 0.33708 0.34027 0.34734 0.35440 0.35760 0.36081 0.36430 0.36822 0.37128 0.37518 0.37857 0.38875 0.39663 0.39704 0.40406 0.40817 0.41615 0.42054 0.42328 0.42903 0.43327 0.44252 0.44885 0.45200 0.45893 0.46444 0.46976 0.47498 0.49137 0.50645 0.50857 0.51139 0.52203 0.53155 0.54005 0.55264 0.56439 0.57472 0.59094 0.59912 0.61195 0.61259 0.61900 0.64384 0.64992 0.65478 0.65977 0.67461 0.68271 0.69587 0.69949 0.70463 0.71282 0.73873 0.75721 0.77656 0.78839 0.79627 0.80355 0.82442 0.83080 0.83971 0.84212 0.87666 0.88378 0.89816 0.90424 0.90833 0.91554 0.91772 0.92185 0.93283 0.93515 0.94833 0.95196 0.96366 0.97063 0.98280 1.00034 1.00555 1.02575 1.03097 1.03438 1.04193 1.05326 1.05800 1.06292 1.07085 1.07761 1.09280 1.09795 1.10772 1.10913 1.12168 1.12991 1.13851 1.14060 1.14931 1.16640 1.18287 1.18741 1.20038 1.20465 1.22366 1.23016 1.24606 1.24858 1.27181 1.28504 1.31029 1.33642 1.34974 1.36540 1.39092 1.39875 1.46681 1.49943 1.52042 1.57570 1.82405 1.83060 1.86155 1.94220 1.98389 2.16049 2.17398 22.22359 22.33380 22.36631 22.39042 22.50493 22.52717 22.55273 22.55960 22.56887 22.58274 22.59794 22.60076 22.63771 22.65839 22.67246 22.68153 22.69316 22.70375 22.71109 22.77071 22.79764 31.53949 41.59353 52.90157 52.90658 52.96212 52.96917 53.03191 53.04525</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">F F F F F F O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.134970 -0.128569 -0.148228 -0.148730 -0.124234 -0.141177 -0.309552 -0.074332 0.076149 -0.074631 0.284255 0.162747 -0.446738 0.400316 -0.377806 0.356670 0.367932 -0.366104 -0.329070 -0.360579 -0.388430 -0.366481 -0.240171 -0.234890 -0.254651 -0.231765 -0.241534 -0.616704 -0.626566 0.198948 0.240644 0.246178 0.220489 0.242539 0.274417 0.167226 0.215393 0.213957 0.266490 0.234510 0.237788 0.226679 0.231338 0.231177 0.227133 0.182961 0.221982 0.236733 0.219748 0.181514</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">6.85878121e-01 -1.31748553e+00 -1.75390385e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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         </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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207094</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21F6NO)]</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="-2.47989"
                        y3="-1.19074"
                        z3="1.74019"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.03868"
                        y3="0.66959"
                        z3="2.94114"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.87483"
                        y3="0.58954"
                        z3="1.61115"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.09014"
                        y3="2.73003"
                        z3="0.06965"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.37079"
                        y3="2.97657"
                        z3="1.5257"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.95709"
                        y3="2.75628"
                        z3="-0.68619"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.2808"
                        y3="0.40661"
                        z3="0.74757"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.66448"
                        y3="2.22128"
                        z3="-0.0835"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2976"
                        y3="-0.43699"
                        z3="-0.38371"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67499"
                        y3="0.74373"
                        z3="0.49096"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.91733"
                        y3="-0.65929"
                        z3="-1.28281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04678"
                        y3="0.0377"
                        z3="-0.80512"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38421"
                        y3="0.42238"
                        z3="-1.0876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.86767"
                        y3="-1.73157"
                        z3="0.22046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5341"
                        y3="0.86238"
                        z3="-0.15773"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.51354"
                        y3="0.21654"
                        z3="1.70188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.77544"
                        y3="2.30053"
                        z3="0.36714"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.01283"
                        y3="-1.41337"
                        z3="-2.46804"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.28287"
                        y3="0.00916"
                        z3="-1.47675"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.59538"
                        y3="1.6616"
                        z3="-0.94215"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.62492"
                        y3="-2.61183"
                        z3="-0.5967"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.65624"
                        y3="-2.07385"
                        z3="1.57743"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.24752"
                        y3="-1.45173"
                        z3="-3.15666"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.37409"
                        y3="-0.74674"
                        z3="-2.66759"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.14426"
                        y3="-3.81483"
                        z3="-0.07203"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.18183"
                        y3="-3.27523"
                        z3="2.10357"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.92289"
                        y3="-4.15386"
                        z3="1.28249"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.46993"
                        y3="3.23191"
                        z3="-0.79904"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.51601"
                        y3="1.18973"
                        z3="0.54199"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.78872"
                        y3="-0.16681"
                        z3="-1.93557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.88967"
                        y3="1.30924"
                        z3="-1.52417"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.13777"
                        y3="1.49583"
                        z3="0.65562"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.98802"
                        y3="-0.03045"
                        z3="0.31063"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.15376"
                        y3="-1.97286"
                        z3="-2.85057"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.14802"
                        y3="0.55366"
                        z3="-1.0882"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.01936"
                        y3="1.01019"
                        z3="-1.75644"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0963"
                        y3="2.51403"
                        z3="-1.44429"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.82878"
                        y3="-2.36135"
                        z3="-1.64409"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.09536"
                        y3="-1.39227"
                        z3="2.22031"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.33406"
                        y3="-2.0373"
                        z3="-4.07821"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.32259"
                        y3="-0.78971"
                        z3="-3.21268"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.72479"
                        y3="-4.48263"
                        z3="-0.71836"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.01075"
                        y3="-3.52199"
                        z3="3.15722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.32737"
                        y3="-5.08605"
                        z3="1.6920"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.81118"
                        y3="4.03443"
                        z3="-1.17644"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.04041"
                        y3="2.81468"
                        z3="-1.66937"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.19814"
                        y3="3.68731"
                        z3="-0.10399"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.91161"
                        y3="0.52572"
                        z3="1.18196"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.27036"
                        y3="1.67846"
                        z3="1.1840"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.05794"
                        y3="0.55405"
                        z3="-0.20646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 F 6 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2212191999997</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/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,27,25,26,23,24,15,21,22,18,19,13,20,14,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2)(4,5)(9,10)(20,21)(22,23,24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:50FFFFFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s9;s10s11;s9;s9;s13;s1s2s3s10;s4s5s6s10;s11;s12;s8s15;s14;s14;s18;s19s23;s21;s22;s25s26;s8;s8;s13;s13;s15;s15;s18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8723.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=000207094-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000207094</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">19 19 19 19 19 19 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">1 1 1 1 1 1 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000319 0.000079 0.096803 0.024406</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">-1.606684e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3066.4769126666</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-2.479895"
                                 y3="-1.190742"
                                 z3="1.740186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.038684"
                                 y3="0.669592"
                                 z3="2.941144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.874833"
                                 y3="0.58954"
                                 z3="1.611148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.090143"
                                 y3="2.730033"
                                 z3="0.069654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.370786"
                                 y3="2.976574"
                                 z3="1.525697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.957087"
                                 y3="2.756278"
                                 z3="-0.686185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.280801"
                                 y3="0.406605"
                                 z3="0.747567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.664475"
                                 y3="2.221278"
                                 z3="-0.083502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.297603"
                                 y3="-0.436986"
                                 z3="-0.383712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.674987"
                                 y3="0.743725"
                                 z3="0.490964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.917327"
                                 y3="-0.659288"
                                 z3="-1.282808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.046781"
                                 y3="0.037698"
                                 z3="-0.805122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.384206"
                                 y3="0.422384"
                                 z3="-1.087605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.867671"
                                 y3="-1.731566"
                                 z3="0.220461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.534104"
                                 y3="0.862379"
                                 z3="-0.157732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.513539"
                                 y3="0.216539"
                                 z3="1.701875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.775439"
                                 y3="2.30053"
                                 z3="0.367144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.012827"
                                 y3="-1.41337"
                                 z3="-2.468035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.282869"
                                 y3="0.009162"
                                 z3="-1.476751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.595378"
                                 y3="1.661598"
                                 z3="-0.942148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.624918"
                                 y3="-2.61183"
                                 z3="-0.596699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.656236"
                                 y3="-2.073849"
                                 z3="1.577429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.247524"
                                 y3="-1.451725"
                                 z3="-3.156659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.374089"
                                 y3="-0.746741"
                                 z3="-2.667588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.144261"
                                 y3="-3.814832"
                                 z3="-0.072028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.181825"
                                 y3="-3.275226"
                                 z3="2.103568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.922891"
                                 y3="-4.153862"
                                 z3="1.282489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.469934"
                                 y3="3.231905"
                                 z3="-0.799035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.516012"
                                 y3="1.189733"
                                 z3="0.541989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.788718"
                                 y3="-0.16681"
                                 z3="-1.93557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.889673"
                                 y3="1.309237"
                                 z3="-1.524174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.137766"
                                 y3="1.495826"
                                 z3="0.655624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.988022"
                                 y3="-0.030451"
                                 z3="0.310628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.153763"
                                 y3="-1.972864"
                                 z3="-2.850565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.148022"
                                 y3="0.553661"
                                 z3="-1.088199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.019365"
                                 y3="1.010191"
                                 z3="-1.756442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.096299"
                                 y3="2.514028"
                                 z3="-1.44429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.828778"
                                 y3="-2.361353"
                                 z3="-1.644089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.095363"
                                 y3="-1.392266"
                                 z3="2.220308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.334062"
                                 y3="-2.037304"
                                 z3="-4.07821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.322591"
                                 y3="-0.789712"
                                 z3="-3.212678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.724791"
                                 y3="-4.482627"
                                 z3="-0.71836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.010753"
                                 y3="-3.521991"
                                 z3="3.15722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.327368"
                                 y3="-5.086045"
                                 z3="1.691998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.811178"
                                 y3="4.034426"
                                 z3="-1.17644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.04041"
                                 y3="2.81468"
                                 z3="-1.669372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.198136"
                                 y3="3.687312"
                                 z3="-0.103994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.911612"
                                 y3="0.525719"
                                 z3="1.181956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.270357"
                                 y3="1.678462"
                                 z3="1.183996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.057941"
                                 y3="0.554045"
                                 z3="-0.206457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 F 6 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2212191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,27,25,26,23,24,15,21,22,18,19,13,20,14,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2)(4,5)(9,10)(20,21)(22,23,24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:50FFFFFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s9;s10s11;s9;s9;s13;s1s2s3s10;s4s5s6s10;s11;s12;s8s15;s14;s14;s18;s19s23;s21;s22;s25s26;s8;s8;s13;s13;s15;s15;s18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.257833 0.000000 2.265371 2.268643 0.000000 4.305294 3.687335 2.752027 0.000000 4.317714 2.787785 3.460561 2.266502 0.000000 4.877006 4.322225 4.299504 2.263164 2.260995 0.000000 2.893583 2.823313 3.700852 3.708138 2.897981 2.834426 0.000000 8.124638 7.515887 8.857437 7.772798 6.291611 5.679033 5.332867 0.000000 3.576812 4.211582 4.737346 4.659654 4.252265 3.444223 1.525119 5.121139 0.000000 2.439384 2.478135 2.473440 2.474993 2.479682 2.439555 1.457137 6.534673 2.459725 0.000000 3.444206 4.567837 4.322198 4.247091 4.616581 3.467511 2.379856 6.394725 1.527693 2.385112 0.000000 2.859239 3.799193 3.079718 3.017036 3.811388 2.931255 2.380256 7.094344 2.428796 1.522020 1.410546 0.000000 5.052708 5.292269 5.913434 5.165684 4.576376 3.330143 2.477974 3.873552 1.553927 3.457427 2.550524 3.464022 0.000000 3.715946 4.649148 5.460118 5.965979 5.374096 4.928741 2.483667 5.489362 1.538161 3.558841 2.568232 3.560358 2.572420 0.000000 5.740870 5.527259 6.654160 5.930598 4.748886 4.006811 2.991820 2.527963 2.596412 4.260438 3.936196 4.699332 1.542895 3.106216 0.000000 1.408204 1.402331 1.414384 3.051929 2.992443 3.817807 2.435559 7.663578 3.560799 1.564417 3.496183 2.556341 4.797498 4.174001 5.417928 0.000000 3.817130 3.058551 2.980350 1.414715 1.401080 1.409577 2.442461 6.456149 3.515008 1.564948 3.495600 2.562858 3.953111 4.823416 4.573394 2.582502 0.000000 4.462172 5.886453 5.370518 5.284212 5.945556 4.534761 3.766732 7.150414 2.648576 3.721181 1.408021 2.437199 3.319841 3.296291 4.805960 4.721958 4.734223 0.000000 3.526077 4.637021 3.197246 3.135546 4.634252 3.685228 3.757388 8.366294 3.770088 2.645141 2.465812 1.407058 4.701465 4.810161 6.025360 3.276971 3.304945 2.856454 0.000000 7.227704 6.914238 7.966974 6.845545 5.699316 4.689219 4.410772 1.481041 3.948573 5.538325 5.085968 5.872800 2.538915 4.506174 1.542842 6.811602 5.564904 5.746243 7.094126 0.000000 4.932546 6.058551 6.735772 7.156209 6.686484 5.957461 3.814416 5.732470 2.556770 4.830335 3.278136 4.532639 3.083081 1.419873 3.617933 5.514521 6.051669 3.449044 5.632980 4.718499 0.000000 3.262160 4.080292 5.255984 6.275828 5.442267 5.572871 2.778374 6.105144 2.579537 3.814935 3.557814 4.176300 3.723376 1.415353 3.893406 3.912651 5.149080 4.425809 5.402175 5.379627 2.440205 0.000000 4.909297 6.459629 5.435704 5.348477 6.504073 5.047352 4.750197 8.408982 3.898282 4.295690 2.430781 2.790771 4.580691 4.603009 6.100214 5.143853 5.169088 1.414267 2.455244 6.981142 4.784877 5.588421 0.000000 4.519424 5.936934 4.510429 4.434081 5.954825 4.694571 4.749939 8.950148 4.335131 3.883927 2.821514 2.417824 5.148259 5.225250 6.617808 4.556387 4.588152 2.461661 1.413437 7.573025 5.723391 6.002075 1.416101 0.000000 5.617187 6.832737 7.645984 8.381785 7.812264 7.292121 4.936921 6.541119 3.862271 5.973613 4.560347 5.739708 4.423017 2.460738 4.694212 6.410443 7.276989 4.634121 6.786009 5.731853 1.411457 2.822401 5.864043 6.826588 0.000000 4.229103 5.160891 6.383470 7.645237 6.777519 6.981168 4.187349 6.864669 3.876083 5.187854 4.766247 5.464416 4.888442 2.455132 4.905294 5.099951 6.545963 5.402088 6.598438 6.282822 2.815647 1.412931 6.538775 7.064950 2.439401 0.000000 5.326734 6.458399 7.498099 8.601714 7.858153 7.740800 5.093158 7.072809 4.385539 6.128425 5.182628 6.138859 5.181656 2.847615 5.254569 6.241650 7.494977 5.495013 7.214160 6.447154 2.449081 2.453132 6.663328 7.434351 1.413741 1.412569 0.000000 9.444958 8.771188 10.005786 8.618667 7.229455 6.445584 6.591301 1.477200 6.355019 7.674961 7.494833 8.167252 4.966876 6.845162 3.826881 8.892852 7.397490 8.148026 9.351841 2.449552 6.998166 7.547867 9.330270 9.876126 7.825928 8.315993 8.453627 0.000000 8.428337 7.943546 9.470549 8.755657 7.182511 6.772259 5.853084 1.476631 5.543909 7.204998 6.938055 7.767737 4.507352 5.499495 3.080348 8.171054 7.377649 7.646053 9.104360 2.472682 5.557797 5.944790 8.996099 9.648068 6.065591 6.415572 6.481733 2.443550 0.000000 5.725441 6.255471 6.725108 6.017965 5.643022 4.200578 3.436704 4.171702 2.169028 4.326014 2.826891 4.003847 1.108974 2.818734 2.185300 5.646891 4.908510 3.112248 5.095339 2.755718 2.792406 4.154573 4.408323 5.246594 4.111844 5.132758 5.125475 5.137541 4.676668 0.000000 5.316007 5.378056 5.748802 4.516402 4.146251 2.491320 2.710270 4.142039 2.168063 3.310297 2.683020 3.279727 1.105289 3.505812 2.184262 4.814897 3.415050 3.452965 4.370646 2.789938 4.095798 4.595618 4.486638 4.869713 5.471636 5.853475 6.228190 5.020087 5.068168 1.776582 0.000000 5.451304 4.832080 6.155138 5.403486 3.906351 3.601015 2.654114 2.730723 2.863945 3.889711 4.211369 4.665871 2.181508 3.495507 1.104485 4.936178 4.005489 5.305366 6.011695 2.169099 4.324831 3.973315 6.515545 6.815672 5.360281 5.076741 5.688419 4.029063 3.393988 3.098464 2.518744 0.000000 5.769578 5.716419 7.012455 6.680002 5.433029 4.931874 3.326731 2.834805 2.808155 4.730277 4.264531 5.157401 2.175394 2.719892 1.105689 5.680118 5.303511 5.063618 6.520764 2.191200 3.056929 3.349252 6.438404 7.061112 3.896139 4.123778 4.368242 4.246670 2.816578 2.549967 3.092625 1.780865 0.000000 5.205535 6.639231 6.349737 6.266358 6.717868 5.262571 4.315619 6.961529 2.940751 4.567252 2.183203 3.436526 3.348222 3.245420 4.744953 5.575548 5.589757 1.094237 3.950582 5.559445 2.941410 4.502602 2.179246 3.450704 4.048954 5.293711 5.113842 7.932488 7.325148 2.805758 3.690563 5.438408 4.861782 0.000000 3.718246 4.549544 2.713373 2.682597 4.518407 3.898102 4.283347 9.024991 4.608825 2.940371 3.456372 2.182101 5.533785 5.664983 6.753657 3.251107 3.286141 3.950013 1.093591 7.823624 6.602177 6.090179 3.451375 2.187347 7.727170 7.297604 8.039709 9.988077 9.821184 6.040033 5.112665 6.590882 7.295274 5.044142 0.000000 7.701357 7.673544 8.592786 7.539071 6.610055 5.381389 5.012565 2.163707 4.222585 6.127600 5.232821 6.216822 2.781532 4.621531 2.187172 7.434290 6.305105 5.630539 7.375833 1.125687 4.494154 5.651251 6.877175 7.653768 5.443722 6.427761 6.348051 2.820779 2.748631 2.528479 3.152515 3.097470 2.533650 5.245066 8.207386 0.000000 7.413511 7.000145 7.850862 6.372656 5.384201 4.130780 4.544257 2.096812 4.203095 5.444663 5.119102 5.743868 2.726437 5.075751 2.167773 6.829868 5.201991 5.775589 6.853407 1.108090 5.399796 6.011099 6.871379 7.348129 6.545529 7.054642 7.298833 2.562390 3.399128 3.022915 2.515373 2.522927 3.092868 5.716005 7.513323 1.791931 0.000000 5.602527 6.720733 7.199689 7.283880 6.984140 5.904978 4.222787 5.610447 2.763374 5.145516 3.250945 4.634573 2.873414 2.190184 3.619280 6.057782 6.226443 3.106812 5.637045 4.449464 1.096049 3.440304 4.442019 5.542955 2.164141 3.911348 3.433192 6.727308 5.566403 2.214178 3.790716 4.501331 3.255437 2.353078 6.672965 4.022263 5.041415 0.000000 2.627372 3.053689 4.478961 5.636143 4.660348 5.173565 2.355080 6.264346 2.781076 3.269133 3.719492 3.973261 3.987024 2.170477 4.084845 3.108600 4.535511 4.817581 5.200452 5.619370 3.429636 1.091983 5.865529 6.028709 3.914283 2.177054 3.441769 7.706193 6.234333 4.651937 4.685103 3.867909 3.724096 5.110079 5.721815 6.081458 6.139546 4.344815 0.000000 5.881468 7.529002 6.453145 6.364270 7.580940 6.031610 5.785905 9.114424 4.809989 5.389420 3.423498 3.886035 5.368361 5.368719 6.890381 6.206561 6.236188 2.174309 3.443232 7.659962 5.303256 6.397614 1.095284 2.176480 6.266137 7.218607 7.165093 9.970953 9.663523 5.008689 5.302349 7.408741 7.184284 2.502992 4.352438 7.419155 7.559165 4.833135 6.781557 0.000000 5.299737 6.724234 5.037075 4.968021 6.734260 5.503075 5.783665 9.981240 5.428965 4.803978 3.916278 3.414710 6.209078 6.293834 7.686115 5.332733 5.371471 3.449345 2.175469 8.594095 6.748061 7.027293 2.178831 1.094818 7.799693 8.046045 8.398219 10.857837 10.715122 6.274321 5.867225 7.869159 8.150781 4.348575 2.519630 8.657280 8.311548 6.539868 7.028423 2.501975 0.000000 6.630966 7.913787 8.643409 9.298220 8.800524 8.121515 5.923438 7.007693 4.729740 6.937958 5.310513 6.573337 5.098298 3.449437 5.377709 7.441761 8.212284 5.143101 7.539450 6.209630 2.173569 3.918135 6.313128 7.413007 1.095769 3.435380 2.180488 8.188792 6.446322 4.580842 6.128840 6.162332 4.577115 4.373932 8.528572 5.737995 7.044017 2.481858 5.009989 6.546769 8.338155 0.000000 4.430274 5.187979 6.569930 8.089389 7.110903 7.619765 4.786273 7.539039 4.750162 5.702495 5.623736 6.141665 5.806557 3.442477 5.703701 5.339969 7.032008 6.339137 7.237259 7.096105 3.911202 2.172219 7.400503 7.801105 3.434915 1.095601 2.178502 9.008405 7.024040 6.148087 6.728363 5.718971 4.919708 6.312636 7.826077 7.330518 7.871272 5.006877 2.500294 8.108238 8.745599 4.345212 0.000000 6.187527 7.331448 8.407503 9.647409 8.871856 8.828671 6.153349 7.874734 5.481083 7.172695 6.242891 7.184812 6.241677 3.943180 6.232815 7.179963 8.552763 6.476984 8.214430 7.353724 3.442864 3.446612 7.592588 8.387023 2.182040 2.181908 1.095566 9.234136 7.132697 6.135818 7.301394 6.665662 5.282393 6.040098 9.025877 7.205462 8.257643 4.336129 4.347984 8.019916 9.313231 2.516324 2.515276 0.000000 9.432329 8.671633 9.751137 8.104632 6.829149 5.928482 6.541494 2.122155 6.402679 7.461855 7.406621 7.946277 4.979847 7.123850 4.035432 8.747139 6.983736 8.078721 9.044696 2.676448 7.393313 7.884057 9.156658 9.595920 8.363195 8.795548 9.024223 1.104733 3.397362 5.230863 4.788087 4.116805 4.696647 7.971253 9.612012 3.179523 2.307415 7.072439 7.951465 9.815326 10.528262 8.780834 9.503856 9.878271 0.000000 10.013196 9.546204 10.678254 9.295073 8.072206 7.066472 7.183184 2.181813 6.723547 8.275461 7.786398 8.594255 5.267046 7.141222 4.288440 9.554354 8.093160 8.262108 9.738150 2.799399 7.077726 7.964218 9.439496 10.114986 7.853783 8.656089 8.615569 1.121163 2.793844 5.199714 5.368196 4.730287 4.618684 7.917296 10.452469 2.710790 2.967970 6.673065 8.256609 9.973767 11.079947 8.071459 9.420554 9.354515 1.800493 0.000000 10.124457 9.285726 10.677200 9.339093 7.774935 7.238991 7.311964 2.121743 7.204468 8.426431 8.420947 9.043778 5.899251 7.608112 4.626907 9.549906 8.106974 9.143502 10.261711 3.402994 7.799761 8.168893 10.346866 10.856350 8.527432 8.860792 9.037924 1.104878 2.668424 6.136114 5.987648 4.676135 4.929351 8.940239 10.855018 3.826827 3.576923 7.619024 8.273351 11.016534 11.848770 8.898847 9.461422 9.756035 1.787255 1.799103 0.000000 7.608695 7.170917 8.797153 8.374025 6.752286 6.550341 5.211913 2.130113 4.966608 6.626333 6.438620 7.252991 4.195733 4.730039 2.749663 7.449750 6.966385 7.223675 8.630474 2.744906 4.879568 5.002237 8.601575 9.224477 5.298216 5.404430 5.553471 3.399925 1.102620 4.466658 4.910502 2.985357 2.183744 6.939897 9.339773 3.108858 3.761104 5.081887 5.287069 9.313336 10.310852 5.785924 5.958383 6.199222 4.228847 3.826696 3.647531 0.000000 9.225432 8.552517 10.212399 9.485068 7.758152 7.542891 6.687732 2.116615 6.527375 8.030101 7.950660 8.707668 5.532845 6.461092 4.052877 8.919767 8.111045 8.714443 10.056354 3.417058 6.569443 6.764095 10.059506 10.664504 6.984164 7.160852 7.275037 2.643156 1.104566 5.763836 6.035087 4.170233 3.802220 8.418977 10.722438 3.762941 4.204843 6.636701 6.973798 10.748663 11.731717 7.358601 7.655179 7.846259 3.640251 3.079866 2.387386 1.781855 0.000000 8.929073 8.687697 10.097769 9.407370 8.003436 7.368215 6.411829 2.176357 5.847654 7.766631 7.161360 8.143189 4.757894 5.687282 3.537636 8.787827 8.046184 7.679923 9.442525 2.798595 5.461387 6.266298 9.039223 9.834246 5.867031 6.616346 6.440496 2.804966 1.121587 4.662159 5.386807 4.122852 3.167557 7.208456 10.243981 2.601214 3.760996 5.334056 6.725299 9.598504 10.890293 6.061353 7.307701 7.023669 3.822085 2.692749 3.138075 1.800712 1.800776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21F6NO</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="-2.620378"
                                 y3="1.207615"
                                 z3="-1.555083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.126034"
                                 y3="-0.592219"
                                 z3="-2.825529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.911514"
                                 y3="-0.649399"
                                 z3="-1.427125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.954273"
                                 y3="-2.784887"
                                 z3="0.02099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.2812"
                                 y3="-2.896851"
                                 z3="-1.503911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.795501"
                                 y3="-2.714651"
                                 z3="0.69677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.302086"
                                 y3="-0.293138"
                                 z3="-0.691317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.761892"
                                 y3="-1.855682"
                                 z3="-0.0963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.273005"
                                 y3="0.549725"
                                 z3="0.442191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.665251"
                                 y3="-0.713145"
                                 z3="-0.393614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.916781"
                                 y3="0.680385"
                                 z3="1.391499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.024562"
                                 y3="-0.064235"
                                 z3="0.935429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.430456"
                                 y3="-0.267611"
                                 z3="1.080123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.749005"
                                 y3="1.889652"
                                 z3="-0.14429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.565888"
                                 y3="-0.618283"
                                 z3="0.096076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.576744"
                                 y3="-0.199913"
                                 z3="-1.556873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.676956"
                                 y3="-2.275916"
                                 z3="-0.31192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.007236"
                                 y3="1.39545"
                                 z3="2.601053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.233749"
                                 y3="-0.121928"
                                 z3="1.652613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.697914"
                                 y3="-1.37917"
                                 z3="0.817139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.488539"
                                 y3="2.787511"
                                 z3="0.669945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.467612"
                                 y3="2.256734"
                                 z3="-1.481935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.214912"
                                 y3="1.34717"
                                 z3="3.335451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.319817"
                                 y3="0.595036"
                                 z3="2.867668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.921899"
                                 y3="4.031077"
                                 z3="0.162056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.907237"
                                 y3="3.499062"
                                 z3="-1.991568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.630862"
                                 y3="4.3943"
                                 z3="-1.172871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.6474"
                                 y3="-2.839738"
                                 z3="0.55916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.532086"
                                 y3="-0.762266"
                                 z3="-0.722147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.83487"
                                 y3="0.319525"
                                 z3="1.929561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.001461"
                                 y3="-1.191856"
                                 z3="1.508372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.173339"
                                 y3="-1.250085"
                                 z3="-0.72039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.952818"
                                 y3="0.310566"
                                 z3="-0.36226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.165501"
                                 y3="1.990596"
                                 z3="2.967983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.082598"
                                 y3="-0.702276"
                                 z3="1.280333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.117122"
                                 y3="-0.72795"
                                 z3="1.634052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.265043"
                                 y3="-2.271097"
                                 z3="1.312066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.745569"
                                 y3="2.520098"
                                 z3="1.701327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.07999"
                                 y3="1.563202"
                                 z3="-2.123474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.297461"
                                 y3="1.901739"
                                 z3="4.276348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.247671"
                                 y3="0.570989"
                                 z3="3.4483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.48999"
                                 y3="4.711831"
                                 z3="0.805917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.682882"
                                 y3="3.76474"
                                 z3="-3.03052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.968596"
                                 y3="5.358109"
                                 z3="-1.569448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.047735"
                                 y3="-3.687207"
                                 z3="0.936826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.227527"
                                 y3="-2.41575"
                                 z3="1.419795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.371886"
                                 y3="-3.235348"
                                 z3="-0.175257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.868747"
                                 y3="-0.115199"
                                 z3="-1.319691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.286483"
                                 y3="-1.191148"
                                 z3="-1.405528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.0673"
                                 y3="-0.118464"
                                 z3="0.024193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 F 6 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2212191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,27,25,26,23,24,15,21,22,18,19,13,20,14,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2)(4,5)(9,10)(20,21)(22,23,24,25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:50FFFFFFONCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s9;s10s11;s9;s9;s13;s1s2s3s10;s4s5s6s10;s11;s12;s8s15;s14;s14;s18;s19s23;s21;s22;s25s26;s8;s8;s13;s13;s15;s15;s18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1939706 0.1286611 0.1075060</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= 23436 NPrTT= 120967 LenC2= 19730 LenP2D= 60281.</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= 332 RedAO= T EigKep= 4.91D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 317 317 317 317 317 MxSgAt= 50 MxSgA2= 50.</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">-1539.55933414863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.61635383463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057019685994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.79066407819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174310243560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.83274132164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.957922756552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.93509715581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.102355834179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.01270107278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077603916968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.06948822510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056787152320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07351011969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004021894592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07400923618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499116484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07404012861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030892428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07404682747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006698863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385224644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000194581031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385849747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006251032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385663430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001863165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385971339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003079090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385984876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385985597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385985613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.07385985620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1540.07385986</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.532858325690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.747841728584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.608432630371e+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=      353854 IEndB=      353854 NGot=   939524096 MDV=   939297439</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297439 LenY=   939186774</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523260 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 3.56D+02 7.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 9.32D+01 1.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 5.51D-01 8.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 3.36D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 6.90D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 7.76D-12 2.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 3.64D-15 4.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 718 with 153 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 230.77 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">244.585 24.840 224.086 -14.583 3.460 223.638</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.215 76.085 383.555 -2.275 31.442 436.136</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">PT11567.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 13:34:22 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-24.32168 -24.32093 -24.32085 -24.31993 -24.31969 -24.31949 -18.80969 -13.98384 -10.17139 -10.17115 -10.04281 -9.99631 -9.95206 -9.94603 -9.93643 -9.93445 -9.93398 -9.93192 -9.92850 -9.91718 -9.91558 -9.91524 -9.91334 -9.91213 -9.90981 -9.90875 -9.90542 -9.90385 -9.88813 -1.21187 -1.20682 -1.13314 -1.13202 -1.12964 -1.12884 -0.99075 -0.82990 -0.81399 -0.79739 -0.77295 -0.73820 -0.70862 -0.70303 -0.69016 -0.68210 -0.66368 -0.64880 -0.63048 -0.61270 -0.59968 -0.58158 -0.57305 -0.55842 -0.55231 -0.54919 -0.54146 -0.53639 -0.52976 -0.52010 -0.51848 -0.51084 -0.49933 -0.47761 -0.45965 -0.44271 -0.43961 -0.42728 -0.42386 -0.41692 -0.41467 -0.40992 -0.40783 -0.40623 -0.40441 -0.40275 -0.39979 -0.39677 -0.38794 -0.38710 -0.38192 -0.37855 -0.37563 -0.37140 -0.36966 -0.36922 -0.36186 -0.36098 -0.35660 -0.35115 -0.34693 -0.34151 -0.33902 -0.33298 -0.32995 -0.32772 -0.32124 -0.31803 -0.31069 -0.30674 -0.29712 -0.29553 -0.28347 -0.26105 -0.25555 -0.24488 -0.23368 -0.22899 -0.15491</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.07260 -0.06710 -0.04651 -0.04353 -0.03080 -0.00244 0.02785 0.02901 0.03803 0.04634 0.04819 0.06218 0.07355 0.07736 0.08628 0.09098 0.09886 0.10326 0.10719 0.11023 0.11651 0.12092 0.12295 0.12708 0.13212 0.13340 0.13666 0.14944 0.15388 0.15718 0.15809 0.16326 0.16437 0.17250 0.17705 0.18116 0.18405 0.18693 0.19277 0.19502 0.19905 0.20728 0.20924 0.21429 0.21796 0.22161 0.22756 0.23545 0.24028 0.24203 0.24403 0.25010 0.25280 0.25511 0.26532 0.26792 0.27223 0.27472 0.27722 0.28361 0.29080 0.29357 0.29966 0.30598 0.31188 0.31701 0.32228 0.32893 0.33336 0.33708 0.34027 0.34734 0.35440 0.35761 0.36082 0.36430 0.36822 0.37128 0.37518 0.37858 0.38874 0.39664 0.39706 0.40405 0.40815 0.41617 0.42055 0.42330 0.42904 0.43327 0.44248 0.44886 0.45202 0.45893 0.46446 0.46977 0.47497 0.49139 0.50645 0.50861 0.51139 0.52203 0.53152 0.54005 0.55263 0.56436 0.57469 0.59096 0.59911 0.61188 0.61260 0.61902 0.64383 0.64995 0.65478 0.65978 0.67457 0.68272 0.69586 0.69949 0.70462 0.71283 0.73873 0.75720 0.77656 0.78839 0.79626 0.80354 0.82443 0.83081 0.83970 0.84212 0.87666 0.88379 0.89816 0.90423 0.90834 0.91554 0.91772 0.92185 0.93283 0.93516 0.94835 0.95195 0.96366 0.97064 0.98282 1.00035 1.00553 1.02575 1.03097 1.03439 1.04193 1.05326 1.05801 1.06291 1.07085 1.07762 1.09280 1.09795 1.10773 1.10913 1.12166 1.12993 1.13850 1.14060 1.14931 1.16640 1.18286 1.18742 1.20037 1.20466 1.22365 1.23017 1.24605 1.24859 1.27184 1.28504 1.31028 1.33640 1.34976 1.36539 1.39090 1.39877 1.46682 1.49944 1.52043 1.57571 1.82405 1.83058 1.86155 1.94218 1.98389 2.16049 2.17396 22.22359 22.33380 22.36631 22.39042 22.50493 22.52718 22.55272 22.55960 22.56886 22.58274 22.59793 22.60076 22.63771 22.65840 22.67246 22.68153 22.69316 22.70375 22.71109 22.77071 22.79764 31.53950 41.59354 52.90157 52.90657 52.96212 52.96917 53.03191 53.04525</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">F F F F F F O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.134973 -0.128539 -0.148173 -0.148724 -0.124226 -0.141187 -0.309514 -0.074460 0.076294 -0.074477 0.284201 0.162753 -0.446860 0.400120 -0.377845 0.356593 0.367884 -0.366000 -0.329170 -0.360264 -0.388311 -0.366597 -0.240227 -0.234930 -0.254662 -0.231699 -0.241520 -0.616715 -0.626596 0.198938 0.240606 0.246147 0.220522 0.242476 0.274404 0.167194 0.215370 0.213957 0.266601 0.234526 0.237792 0.226687 0.231320 0.231178 0.227142 0.182961 0.221981 0.236758 0.219756 0.181510</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F F F F F O N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.134973 -0.128539 -0.148173 -0.148724 -0.124226 -0.141187 -0.309514 -0.074460 0.076294 -0.074477 0.284201 0.162753 -0.007316 0.400120 0.088824 0.356593 0.367884 -0.123524 -0.054765 0.022300 -0.174354 -0.099996 -0.005702 0.002862 -0.027975 -0.000380 -0.010342 0.015369 0.011428</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">6.80704675e-01 1.30516373e+00 1.76547348e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44584699e+02 2.48403970e+01 2.24085766e+02 -1.45828247e+01 3.45976913e+00 2.23637701e+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">-4.8029 -0.0009 -0.0006 0.0007 6.3093 10.4413 22.7058 23.9069 30.4905</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2212191999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21F6NO/c1-28(2)14-8-13-18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)19(29-18,20(22,23)24)21(25,26)27/h3-7,9-12H,8,13-14H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
