<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</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="-2.30466"
                        y3="1.86702"
                        z3="-0.67951"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.08794"
                        y3="2.02199"
                        z3="0.44805"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.42103"
                        y3="1.01153"
                        z3="1.25766"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.05383"
                        y3="-1.0819"
                        z3="-2.23152"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.4931"
                        y3="0.94497"
                        z3="-2.45063"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.91241"
                        y3="0.38142"
                        z3="-0.97078"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.32361"
                        y3="-0.86166"
                        z3="0.56127"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.03802"
                        y3="1.15533"
                        z3="-0.29246"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.51271"
                        y3="-0.05552"
                        z3="0.14755"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.12041"
                        y3="-0.75116"
                        z3="-0.49575"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.28782"
                        y3="-0.42714"
                        z3="0.5681"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61312"
                        y3="-0.20166"
                        z3="-0.4706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.46698"
                        y3="-1.03235"
                        z3="-1.05864"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.11406"
                        y3="1.16426"
                        z3="0.12094"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75397"
                        y3="0.01539"
                        z3="-1.52286"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.31569"
                        y3="-1.27082"
                        z3="-0.11562"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.4273"
                        y3="0.24197"
                        z3="1.30302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.70028"
                        y3="0.9090"
                        z3="-0.98816"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.87183"
                        y3="0.20899"
                        z3="0.78213"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.17703"
                        y3="0.87397"
                        z3="-1.41234"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.47761"
                        y3="-2.0159"
                        z3="1.06792"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.96666"
                        y3="-0.95226"
                        z3="0.31234"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.21663"
                        y3="-0.34285"
                        z3="-0.18081"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.36223"
                        y3="-2.21586"
                        z3="1.88663"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.8723"
                        y3="-1.68473"
                        z3="1.51518"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.08456"
                        y3="-0.54849"
                        z3="-1.99487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.85113"
                        y3="-2.02538"
                        z3="-1.39439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.27766"
                        y3="-0.52509"
                        z3="2.09602"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.20098"
                        y3="1.23292"
                        z3="1.75533"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40604"
                        y3="1.9418"
                        z3="-0.69761"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.05603"
                        y3="0.60922"
                        z3="-1.84328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.59173"
                        y3="0.57527"
                        z3="1.53647"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.1632"
                        y3="-0.79711"
                        z3="0.43135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.45501"
                        y3="-0.10255"
                        z3="-1.84799"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.42426"
                        y3="1.69198"
                        z3="-2.11354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70963"
                        y3="-1.38426"
                        z3="1.15493"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.44897"
                        y3="-2.42884"
                        z3="1.33843"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.13361"
                        y3="0.14476"
                        z3="-1.16316"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.45795"
                        y3="-2.78669"
                        z3="2.81161"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.75854"
                        y3="-1.82518"
                        z3="2.1355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C14H15F6N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.1591191999998</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/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/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-3752.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=000293526.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">000293526</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">19 19 19 19 19 19 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">1 1 1 1 1 1 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">14 14 14 15 15 15 12 36 19 20 11 17 18 16 22 23 13 14 15 16 26 27 21 19 28 29 20 30 31 32 33 34 35 24 37 23 25 38 25 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3378 1.3383 1.3401 1.3402 1.339 1.3344 1.416 1.0013 1.4415 1.4404 1.3473 1.5034 1.5018 1.3577 1.3694 1.3097 1.5328 1.5699 1.5671 1.5072 1.1211 1.1164 1.4079 1.5359 1.1134 1.1126 1.5369 1.1125 1.1118 1.1052 1.1046 1.1048 1.1054 1.398 1.0896 1.4755 1.4115 1.0998 1.3943 1.0911 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">12 19 11 11 17 16 9 7 7 7 13 13 14 12 12 12 16 16 26 1 1 1 2 2 3 4 4 4 5 5 6 10 10 13 9 9 9 19 19 28 9 9 9 20 20 30 8 8 8 17 17 32 8 8 8 18 18 34 16 16 24 10 10 23 11 11 22 21 21 25 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">7 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">36 20 17 18 18 22 23 13 14 15 14 15 15 16 26 27 26 27 27 2 3 12 3 12 12 5 6 12 6 12 12 13 21 21 19 28 29 28 29 29 20 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 24 37 37 23 25 25 22 38 38 25 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">111.5707 112.4852 111.5772 121.7853 112.2205 118.5196 123.183 113.7124 106.8847 100.87 112.2329 111.2114 111.3402 114.6383 109.9708 109.8848 109.2822 108.0753 104.4843 104.4678 104.7452 115.0825 104.0071 114.7327 112.6346 104.2186 104.4243 113.8612 105.3882 114.8072 113.0894 115.8973 122.6287 121.4574 107.8935 109.2279 111.4056 110.6811 110.3845 107.2618 108.3066 111.4504 109.6394 110.3269 109.7777 107.3327 110.3135 102.4823 109.3178 111.964 112.0451 110.2903 110.8141 109.198 102.4127 111.7611 111.9078 110.345 118.4413 120.7835 120.7751 114.4956 121.7378 123.7665 118.3708 126.94 114.6891 119.73 120.0857 120.1843 118.9402 119.8087 121.2511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">36 36 36 20 20 20 19 19 19 17 18 11 11 11 18 18 18 11 11 11 17 17 17 22 22 16 16 9 9 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 12 12 26 26 27 27 10 10 13 13 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 16 16 37 37 10 10 25 25 10 10 23 23 21 21 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">12 12 12 19 19 19 20 20 20 11 11 17 17 17 17 17 17 18 18 18 18 18 18 16 16 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">13 14 15 17 32 33 18 34 35 23 23 19 28 29 19 28 29 20 30 31 20 30 31 13 21 23 25 22 38 16 26 27 16 26 27 16 26 27 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 10 21 10 21 10 21 24 37 24 37 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 25 39 25 39 11 38 11 38 24 40 24 40 22 40 22 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">38.993 -85.4231 158.1193 -60.4704 -179.8394 63.1625 59.5676 -63.9603 179.0652 158.281 21.9384 162.0697 41.695 -76.6176 -57.2678 -177.6426 64.0449 -167.5321 70.9263 -47.7641 56.3732 -65.1684 176.1413 -179.0931 -0.5577 -179.6348 0.2665 171.519 -8.6226 -67.8287 168.584 54.1008 53.6545 -69.9328 175.5839 179.1294 55.5421 -58.9412 173.6208 -65.0928 53.6447 48.3045 169.5908 -71.6717 -77.0999 44.1864 162.9239 -78.1229 161.8552 40.8683 42.793 -77.229 161.7841 168.764 48.742 -72.2449 -117.3932 64.0529 6.5614 -171.9926 119.6974 -58.8566 0.5668 -179.3044 179.0222 -0.849 57.4953 170.9361 -64.542 176.9531 -69.6061 54.9158 -64.4503 48.9904 173.5124 -55.7474 66.2941 -169.3716 66.4834 -171.475 -47.1407 -175.4287 -53.3871 70.9472 -0.2754 179.8192 179.5958 -0.3096 176.4074 -3.468 -3.4916 176.633 0.0026 -179.9577 179.8945 -0.0657 0.0071 179.9668 179.9124 -0.128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 84825 LenC2= 12462 LenP2D= 38885.</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= 280 RedAO= T EigKep= 9.20D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 10 out of a maximum of 224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00234 0.00380 0.00502 0.00539 0.00557 0.00755 0.00907 0.01038 0.01096 0.01487 0.01566 0.01698 0.01910 0.01941 0.02049 0.02062 0.02090 0.02128 0.02152 0.02289 0.03158 0.03498 0.04164 0.04350 0.04691 0.04901 0.05025 0.05402 0.05436 0.05679 0.06155 0.06240 0.06528 0.07291 0.07816 0.08345 0.08797 0.08854 0.08943 0.09023 0.09105 0.09171 0.09715 0.10900 0.11612 0.11736 0.12983 0.13252 0.15530 0.15955 0.15992 0.16001 0.16253 0.16562 0.16713 0.16990 0.18283 0.20805 0.21945 0.22070 0.22082 0.22707 0.23557 0.24593 0.24676 0.24948 0.25003 0.25029 0.25282 0.25604 0.26189 0.26757 0.27498 0.27752 0.28837 0.29632 0.30026 0.31082 0.31393 0.31489 0.31990 0.32274 0.32304 0.32336 0.32431 0.32542 0.33092 0.33098 0.33128 0.33167 0.33767 0.34638 0.34707 0.34730 0.35031 0.35232 0.38138 0.38489 0.40830 0.42189 0.43772 0.44199 0.45651 0.46583 0.48488 0.50044 0.51009 0.52588 0.56616 0.57235 0.57509 0.57798 0.58442 0.64623</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.15884573D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00224751 0.00000316 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000196 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.65806 2.65720 2.67086 2.66733 2.67566 2.63584 2.73621 1.88186 2.78373 2.77437 2.58101 2.79589 2.80394 2.57946 2.59988 2.50630 2.96090 2.97292 2.94725 2.87463 2.08139 2.08379 2.68213 2.90301 2.08348 2.10022 2.91666 2.10117 2.08792 2.08169 2.10009 2.10058 2.08226 2.68274 2.07005 2.76695 2.69970 2.07955 2.65272 2.06972 2.06545 1.89578 1.90883 1.99054 2.16394 2.02578 2.06986 2.12948 1.97966 1.89191 1.81982 1.93514 1.90364 1.93064 1.97733 1.90990 1.85875 1.90424 1.91026 1.90185 1.86473 1.87384 1.97829 1.85861 1.97465 1.90735 1.86227 1.86138 1.93237 1.87889 1.92946 1.99341 2.02934 2.14238 2.11147 1.92260 1.87750 1.91921 1.94357 1.90807 1.89249 1.91635 1.92194 1.91206 1.93169 1.89238 1.88889 1.92919 1.84630 1.91518 1.93413 1.92435 1.91322 1.95676 1.91529 1.84689 1.90946 1.92445 1.90990 2.06632 2.10394 2.11147 2.00872 2.12831 2.14614 2.08659 2.19315 2.00342 2.08492 2.09617 2.10207 2.07437 2.07507 2.13370 0.80292 -1.35429 2.87164 -1.07721 3.11127 1.04881 1.05713 -1.06849 -3.12742 2.83814 0.18896 2.72147 0.60007 -1.45763 -0.87171 -2.99311 1.23238 -2.80749 1.34445 -0.73108 0.83544 -1.29580 2.91186 3.12277 -0.01854 -3.13374 0.00301 3.09700 -0.05332 -0.87111 -3.00018 1.22978 1.26228 -0.86679 -2.92002 -2.89082 1.26330 -0.78993 2.94015 -1.21643 0.85109 0.75642 2.88303 -1.33264 -1.35783 0.76878 2.83630 -1.22093 3.00229 0.88034 0.89900 -1.16096 3.00028 3.03181 0.97185 -1.15010 -1.74402 1.39729 0.38820 -2.75367 2.46779 -0.67408 0.01810 -3.06618 -3.12319 0.07571 0.96996 3.01110 -1.15065 3.05156 -1.19048 0.93095 -1.14081 0.90033 3.02176 -0.91401 1.21494 -2.96693 1.21142 -2.94282 -0.84151 -3.00248 -0.87353 1.22778 -0.00190 -3.13653 3.08213 -0.05250 3.12759 -0.00620 -0.00911 3.14028 0.01239 -3.13995 -3.13443 -0.00358 -0.01248 3.14024 3.12213 -0.00833</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="214">0.00009 0.00002 0.00002 0.00001 0.00005 0.00005 -0.00004 0.00007 -0.00002 -0.00002 -0.00007 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="214">0.00011 0.00006 -0.00004 -0.00007 0.00023 0.00004 -0.00011 0.00001 0.00004 0.00005 -0.00022 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00005 0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00020 0.00020 -0.00001 -0.00001 0.00011 0.00010 -0.00027 0.00026 -0.00011 -0.00008 0.00013 -0.00006 -0.00013 0.00002 0.00001 0.00003 0.00015 0.00011 -0.00002 0.00012 0.00005 -0.00011 -0.00015 0.00000 0.00008 -0.00007 -0.00001 0.00008 -0.00008 -0.00009 0.00001 0.00008 0.00005 -0.00001 -0.00003 0.00004 -0.00009 0.00005 0.00000 -0.00006 0.00008 -0.00005 -0.00001 0.00004 -0.00001 0.00005 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00008 -0.00002 -0.00004 0.00000 0.00001 0.00006 -0.00010 0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00153 -0.00126 -0.00141 0.00002 -0.00002 -0.00005 0.00003 0.00006 0.00003 0.00032 -0.00054 -0.00082 -0.00089 -0.00093 0.00002 -0.00005 -0.00008 0.00093 0.00103 0.00097 0.00000 0.00010 0.00004 -0.00037 -0.00013 0.00028 0.00013 0.00015 0.00013 0.00099 0.00111 0.00100 0.00063 0.00075 0.00064 0.00066 0.00078 0.00067 0.00009 0.00025 0.00014 0.00023 0.00039 0.00028 0.00032 0.00048 0.00037 0.00065 0.00064 0.00065 0.00087 0.00086 0.00087 0.00076 0.00075 0.00076 -0.00022 -0.00045 -0.00042 -0.00066 -0.00022 -0.00045 0.00000 0.00059 0.00025 0.00084 -0.00001 0.00005 0.00004 0.00003 0.00010 0.00008 0.00005 0.00012 0.00010 -0.00005 -0.00008 -0.00013 -0.00016 -0.00019 -0.00023 -0.00014 -0.00018 -0.00022 0.00014 0.00014 -0.00045 -0.00045 -0.00020 -0.00019 -0.00005 -0.00003 0.00000 -0.00009 -0.00016 -0.00025 -0.00014 -0.00004 -0.00014 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="214">0.00021 0.00004 -0.00005 -0.00011 0.00029 0.00009 -0.00023 0.00020 -0.00001 -0.00002 -0.00043 -0.00004 0.00003 0.00008 0.00005 0.00003 0.00034 0.00020 -0.00032 -0.00004 0.00001 0.00002 0.00000 0.00006 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00009 -0.00010 -0.00007 0.00001 0.00001 -0.00007 -0.00002 -0.00001 0.00013 0.00001 0.00047 0.00040 -0.00006 0.00005 -0.00012 0.00042 0.00000 -0.00035 0.00011 -0.00025 0.00005 -0.00004 0.00011 0.00016 -0.00002 -0.00008 -0.00014 -0.00037 -0.00014 0.00006 0.00014 -0.00003 0.00033 -0.00004 0.00011 0.00014 -0.00013 -0.00017 0.00007 0.00010 -0.00006 -0.00004 0.00002 0.00011 0.00001 -0.00008 -0.00004 -0.00001 -0.00007 0.00015 -0.00001 -0.00014 0.00006 0.00001 -0.00006 -0.00012 -0.00004 0.00002 0.00016 0.00002 -0.00010 -0.00001 -0.00014 0.00011 0.00010 0.00004 -0.00001 0.00008 -0.00007 -0.00002 -0.00002 0.00005 0.00001 -0.00010 0.00009 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00429 -0.00472 -0.00459 -0.00003 0.00005 0.00011 0.00020 0.00015 0.00018 0.00131 -0.00047 -0.00186 -0.00184 -0.00190 -0.00010 -0.00008 -0.00014 0.00219 0.00232 0.00222 0.00024 0.00036 0.00027 -0.00008 0.00002 -0.00098 -0.00031 0.00100 0.00014 0.00121 0.00118 0.00119 0.00159 0.00156 0.00158 0.00155 0.00152 0.00154 0.00128 0.00081 0.00119 0.00068 0.00021 0.00058 0.00089 0.00042 0.00080 0.00033 0.00039 0.00064 0.00050 0.00057 0.00081 0.00050 0.00056 0.00081 -0.00068 -0.00078 -0.00057 -0.00067 -0.00080 -0.00089 0.00025 0.00036 0.00036 0.00047 -0.00003 -0.00020 -0.00005 0.00006 -0.00011 0.00004 -0.00003 -0.00020 -0.00004 -0.00027 -0.00029 -0.00010 -0.00023 -0.00024 -0.00005 -0.00026 -0.00027 -0.00009 -0.00024 -0.00048 -0.00035 -0.00059 0.00009 0.00086 -0.00058 0.00019 0.00032 0.00037 0.00103 0.00109 -0.00003 -0.00009 0.00021 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="214">0.00031 0.00011 -0.00009 -0.00018 0.00052 0.00012 -0.00034 0.00021 0.00002 0.00002 -0.00065 -0.00006 0.00001 0.00008 0.00008 0.00006 0.00035 0.00019 -0.00035 -0.00012 0.00001 0.00004 0.00000 0.00007 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00008 -0.00003 -0.00011 0.00005 0.00002 -0.00005 -0.00002 -0.00001 0.00016 -0.00003 0.00067 0.00059 -0.00008 0.00003 -0.00001 0.00052 -0.00027 -0.00009 0.00000 -0.00034 0.00018 -0.00010 -0.00002 0.00017 0.00000 -0.00005 0.00001 -0.00025 -0.00016 0.00018 0.00018 -0.00014 0.00018 -0.00003 0.00020 0.00007 -0.00014 -0.00009 0.00000 0.00001 -0.00004 0.00003 0.00006 0.00009 -0.00002 -0.00004 -0.00014 0.00004 -0.00007 0.00009 0.00008 -0.00019 0.00005 0.00005 -0.00007 -0.00007 -0.00005 0.00004 0.00011 0.00003 -0.00010 -0.00003 -0.00006 0.00009 0.00006 0.00004 -0.00001 0.00014 -0.00017 0.00001 -0.00003 0.00002 0.00003 -0.00013 0.00009 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00582 -0.00597 -0.00601 0.00000 0.00003 0.00006 0.00023 0.00021 0.00021 0.00163 -0.00101 -0.00268 -0.00273 -0.00282 -0.00009 -0.00013 -0.00022 0.00312 0.00335 0.00319 0.00024 0.00047 0.00030 -0.00044 -0.00010 -0.00070 -0.00019 0.00115 0.00027 0.00220 0.00229 0.00219 0.00222 0.00231 0.00221 0.00222 0.00230 0.00221 0.00137 0.00106 0.00133 0.00091 0.00060 0.00086 0.00121 0.00091 0.00117 0.00098 0.00103 0.00129 0.00137 0.00143 0.00168 0.00126 0.00131 0.00157 -0.00090 -0.00123 -0.00099 -0.00133 -0.00101 -0.00135 0.00025 0.00095 0.00060 0.00131 -0.00004 -0.00014 -0.00001 0.00009 -0.00001 0.00012 0.00002 -0.00008 0.00006 -0.00032 -0.00037 -0.00023 -0.00038 -0.00043 -0.00029 -0.00040 -0.00045 -0.00031 -0.00011 -0.00035 -0.00080 -0.00104 -0.00012 0.00067 -0.00063 0.00016 0.00032 0.00028 0.00087 0.00083 -0.00017 -0.00012 0.00007 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.65838 2.65731 2.67077 2.66716 2.67618 2.63596 2.73587 1.88207 2.78375 2.77440 2.58036 2.79583 2.80394 2.57954 2.59996 2.50636 2.96125 2.97310 2.94690 2.87451 2.08139 2.08383 2.68212 2.90309 2.08349 2.10024 2.91669 2.10114 2.08790 2.08170 2.10010 2.10058 2.08229 2.68281 2.07002 2.76684 2.69975 2.07957 2.65267 2.06970 2.06543 1.89594 1.90880 1.99122 2.16454 2.02570 2.06989 2.12948 1.98018 1.89164 1.81974 1.93514 1.90330 1.93081 1.97724 1.90988 1.85892 1.90424 1.91021 1.90186 1.86448 1.87368 1.97847 1.85879 1.97451 1.90753 1.86224 1.86157 1.93244 1.87874 1.92937 1.99341 2.02935 2.14234 2.11150 1.92267 1.87760 1.91919 1.94352 1.90793 1.89253 1.91628 1.92203 1.91214 1.93150 1.89244 1.88894 1.92912 1.84623 1.91513 1.93417 1.92446 1.91325 1.95666 1.91526 1.84683 1.90955 1.92451 1.90994 2.06631 2.10408 2.11130 2.00873 2.12829 2.14616 2.08661 2.19302 2.00351 2.08497 2.09616 2.10204 2.07436 2.07505 2.13373 0.79711 -1.36027 2.86563 -1.07721 3.11130 1.04887 1.05736 -1.06828 -3.12721 2.83978 0.18795 2.71879 0.59734 -1.46045 -0.87179 -2.99324 1.23215 -2.80437 1.34780 -0.72789 0.83569 -1.29533 2.91216 3.12233 -0.01864 -3.13444 0.00282 3.09815 -0.05304 -0.86891 -2.99789 1.23197 1.26450 -0.86448 -2.91781 -2.88860 1.26560 -0.78772 2.94152 -1.21536 0.85242 0.75733 2.88363 -1.33178 -1.35661 0.76969 2.83747 -1.21995 3.00333 0.88163 0.90038 -1.15953 3.00196 3.03307 0.97316 -1.14853 -1.74492 1.39606 0.38721 -2.75500 2.46677 -0.67543 0.01835 -3.06523 -3.12259 0.07701 0.96991 3.01096 -1.15066 3.05165 -1.19049 0.93107 -1.14079 0.90025 3.02182 -0.91433 1.21457 -2.96716 1.21103 -2.94325 -0.84179 -3.00289 -0.87398 1.22747 -0.00200 -3.13688 3.08133 -0.05354 3.12747 -0.00553 -0.00974 3.14044 0.01271 -3.13967 -3.13355 -0.00275 -0.01265 3.14012 3.12220 -0.00822</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000086 0.000019 0.009706 0.002247</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">-6.854404e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">14 14 14 15 15 15 12 36 19 20 11 17 18 16 22 23 13 14 15 16 26 27 21 19 28 29 20 30 31 32 33 34 35 24 37 23 25 38 25 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4066 1.4061 1.4134 1.4115 1.4159 1.3948 1.4479 0.9958 1.4731 1.4681 1.3658 1.4795 1.4838 1.365 1.3758 1.3263 1.5668 1.5732 1.5596 1.5212 1.1014 1.1027 1.4193 1.5362 1.1025 1.1114 1.5434 1.1119 1.1049 1.1016 1.1113 1.1116 1.1019 1.4196 1.0954 1.4642 1.4286 1.1005 1.4038 1.0952 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">12 19 11 11 17 16 9 7 7 7 13 13 14 12 12 12 16 16 26 1 1 1 2 2 3 4 4 4 5 5 6 10 10 13 9 9 9 19 19 28 9 9 9 20 20 30 8 8 8 17 17 32 8 8 8 18 18 34 16 16 24 10 10 23 11 11 22 21 21 25 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">7 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">36 20 17 18 18 22 23 13 14 15 14 15 15 16 26 27 26 27 27 2 3 12 3 12 12 5 6 12 6 12 12 13 21 21 19 28 29 28 29 29 20 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 24 37 37 23 25 25 22 38 38 25 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">108.6202 109.3677 114.0498 123.9848 116.0687 118.5942 122.0105 113.4259 108.3985 104.2683 110.8753 109.0705 110.6173 113.2928 109.4293 106.4983 109.1052 109.45 108.9677 106.8413 107.3629 113.3476 106.4902 113.1393 109.2829 106.7003 106.649 110.7169 107.6523 110.5497 114.2139 116.2727 122.7493 120.9781 110.157 107.5729 109.9627 111.3581 109.3241 108.4319 109.7989 110.119 109.5531 110.6779 108.4256 108.2256 110.5346 105.785 109.7316 110.8178 110.257 109.6195 112.1142 109.7383 105.8188 109.4038 110.2628 109.4294 118.3914 120.5471 120.9784 115.0914 121.9434 122.9646 119.5525 125.6581 114.7877 119.4572 120.1019 120.4397 118.8525 118.8927 122.2518</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">36 36 36 20 20 20 19 19 19 17 18 11 11 11 18 18 18 11 11 11 17 17 17 22 22 16 16 9 9 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 12 12 26 26 27 27 10 10 13 13 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 16 16 37 37 10 10 25 25 10 10 23 23 21 21 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">12 12 12 19 19 19 20 20 20 11 11 17 17 17 17 17 17 18 18 18 18 18 18 16 16 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">13 14 15 17 32 33 18 34 35 23 23 19 28 29 19 28 29 20 30 31 20 30 31 13 21 23 25 22 38 16 26 27 16 26 27 16 26 27 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 10 21 10 21 10 21 24 37 24 37 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 25 39 25 39 11 38 11 38 24 40 24 40 22 40 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">46.0042 -77.5953 164.5329 -61.7195 178.2626 60.0926 60.569 -61.2198 -179.1879 162.6137 10.8267 155.9289 34.3817 -83.5158 -49.9452 -171.4923 70.6101 -160.8575 77.0313 -41.8877 47.8675 -74.2438 166.8372 178.9215 -1.0622 -179.5503 0.1726 177.4448 -3.0547 -49.9108 -171.8976 70.4611 72.3233 -49.6634 -167.3047 -165.6316 72.3817 -45.2596 168.4581 -69.6962 48.7636 43.3396 165.1854 -76.3548 -77.7977 44.048 162.5078 -69.9544 172.0186 50.4398 51.509 -66.518 171.9032 173.7098 55.6828 -65.896 -99.9253 80.0587 22.2423 -157.7737 141.3938 -38.6222 1.0373 -175.6794 -178.9457 4.3376 55.5746 172.5234 -65.9275 174.8416 -68.2096 53.3395 -65.3639 51.5849 173.1341 -52.3688 69.6111 -169.9926 69.4091 -168.611 -48.2147 -172.0296 -50.0496 70.3466 -0.1088 -179.7101 176.5931 -3.0081 179.1976 -0.3554 -0.5221 179.925 0.7098 -179.9061 -179.5894 -0.2053 -0.7151 179.9226 178.8848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-2.304664"
                                 y3="1.867019"
                                 z3="-0.679509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.087937"
                                 y3="2.021989"
                                 z3="0.448054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.421032"
                                 y3="1.011528"
                                 z3="1.257657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.05383"
                                 y3="-1.081904"
                                 z3="-2.23152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.493097"
                                 y3="0.944973"
                                 z3="-2.45063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-5.912405"
                                 y3="0.381422"
                                 z3="-0.970783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.323612"
                                 y3="-0.861663"
                                 z3="0.56127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.038022"
                                 y3="1.155328"
                                 z3="-0.292459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.512714"
                                 y3="-0.055523"
                                 z3="0.14755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.120405"
                                 y3="-0.751156"
                                 z3="-0.495752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.287824"
                                 y3="-0.427137"
                                 z3="0.568095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.613116"
                                 y3="-0.201664"
                                 z3="-0.470601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.466984"
                                 y3="-1.032348"
                                 z3="-1.05864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.114059"
                                 y3="1.164259"
                                 z3="0.120939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.753966"
                                 y3="0.015393"
                                 z3="-1.522862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.31569"
                                 y3="-1.270822"
                                 z3="-0.11562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.427304"
                                 y3="0.241968"
                                 z3="1.303022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.700281"
                                 y3="0.908995"
                                 z3="-0.988163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.871825"
                                 y3="0.208991"
                                 z3="0.782125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.177031"
                                 y3="0.873968"
                                 z3="-1.412343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.477606"
                                 y3="-2.015901"
                                 z3="1.067918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.966664"
                                 y3="-0.95226"
                                 z3="0.31234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.216626"
                                 y3="-0.342847"
                                 z3="-0.180811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.362228"
                                 y3="-2.215859"
                                 z3="1.88663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.8723"
                                 y3="-1.684726"
                                 z3="1.515179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.084559"
                                 y3="-0.548488"
                                 z3="-1.994866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.85113"
                                 y3="-2.025376"
                                 z3="-1.394393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.27766"
                                 y3="-0.525089"
                                 z3="2.096019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.200984"
                                 y3="1.232919"
                                 z3="1.755329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.406045"
                                 y3="1.941803"
                                 z3="-0.697607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.056027"
                                 y3="0.609223"
                                 z3="-1.843275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.591734"
                                 y3="0.575271"
                                 z3="1.536472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.163203"
                                 y3="-0.797105"
                                 z3="0.43135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.455009"
                                 y3="-0.102551"
                                 z3="-1.847987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.424257"
                                 y3="1.691979"
                                 z3="-2.113537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.709625"
                                 y3="-1.384258"
                                 z3="1.154934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.448967"
                                 y3="-2.428841"
                                 z3="1.338426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.133605"
                                 y3="0.14476"
                                 z3="-1.163161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.457945"
                                 y3="-2.786694"
                                 z3="2.81161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.758543"
                                 y3="-1.825176"
                                 z3="2.135499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H15F6N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.1591191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.115532 0.000000 2.120853 2.110701 0.000000 4.320046 4.212745 4.846487 0.000000 2.962478 3.118732 4.248444 2.114394 0.000000 3.912497 2.834297 4.189590 2.113748 2.126493 0.000000 3.614054 2.895481 2.759277 2.895065 3.516276 2.533123 0.000000 9.377745 11.184204 9.586305 12.449018 11.733229 12.991251 11.570818 0.000000 7.131398 8.853110 7.102659 9.911216 9.426355 10.494031 8.882662 2.834951 0.000000 3.414615 4.931776 3.387386 5.240321 5.081224 5.920781 4.335488 7.410741 4.729010 0.000000 6.172162 7.772675 5.927587 8.823251 8.458021 9.363019 7.623832 4.160377 1.347335 3.585078 0.000000 2.456652 2.452349 2.424825 2.439532 2.451460 2.424232 1.416037 10.738710 8.150618 3.535761 6.982313 0.000000 2.928552 3.771815 3.089462 2.840753 3.154769 3.725237 2.469880 9.783563 7.150193 2.429474 6.010854 1.532790 0.000000 1.337800 1.338336 1.340053 3.787086 2.926226 3.104099 2.400265 10.160498 7.723745 3.607088 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5213907 0.0761050 0.0731171</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-24.30598 -18.80681 -18.77415 -14.07095 -14.04509 -14.00916 -10.16357 -10.16064 -10.03717 -9.96689 -9.96152 -9.95935 -9.95725 -9.95297 -9.94765 -9.93984 -9.93697 -9.93644 -9.93329 -9.92263 -1.25608 -1.25196 -1.14901 -1.14656 -1.14553 -1.14252 -1.00148 -0.97258 -0.95181 -0.88899 -0.79593 -0.77614 -0.75243 -0.73243 -0.72840 -0.67702 -0.65846 -0.65398 -0.61925 -0.60975 -0.60382 -0.57717 -0.57152 -0.55835 -0.55529 -0.54422 -0.54085 -0.53463 -0.51883 -0.51177 -0.49369 -0.47938 -0.46785 -0.45209 -0.45011 -0.44788 -0.44034 -0.42373 -0.41969 -0.41724 -0.41556 -0.41172 -0.41045 -0.40544 -0.39801 -0.39267 -0.38788 -0.37793 -0.37566 -0.37363 -0.37088 -0.36687 -0.36337 -0.35930 -0.35554 -0.35103 -0.34981 -0.34513 -0.34368 -0.34071 -0.33205 -0.31601 -0.27878 -0.27544 -0.27268 -0.25887 -0.23495 -0.22349 -0.22085 -0.19735</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.09152 -0.07103 -0.01824 -0.00226 0.02520 0.03541 0.04933 0.06238 0.06797 0.07868 0.08126 0.08631 0.08914 0.09417 0.09727 0.10486 0.11415 0.12087 0.12244 0.12577 0.13147 0.13370 0.14054 0.14360 0.15225 0.15684 0.16042 0.16515 0.17629 0.17638 0.17803 0.18905 0.19373 0.19559 0.19834 0.20509 0.20574 0.20828 0.21635 0.22163 0.22888 0.25261 0.25421 0.25942 0.26425 0.27406 0.27577 0.28710 0.29303 0.30380 0.30530 0.31564 0.31697 0.32569 0.32749 0.33295 0.33392 0.33850 0.34733 0.34976 0.36029 0.36047 0.36439 0.36889 0.37461 0.38142 0.39452 0.39582 0.40154 0.42099 0.42783 0.43459 0.44116 0.45088 0.45999 0.46963 0.48572 0.49057 0.50465 0.52028 0.53294 0.55062 0.56221 0.57859 0.58492 0.60724 0.61864 0.62626 0.63698 0.65105 0.66305 0.67944 0.68713 0.70480 0.71588 0.72747 0.75177 0.76077 0.77057 0.78248 0.79300 0.80538 0.80834 0.81516 0.84511 0.85396 0.86823 0.87084 0.88069 0.89834 0.89925 0.91539 0.92650 0.93316 0.94094 0.94718 0.95759 0.96091 0.97477 0.98304 0.99543 1.00776 1.01503 1.03459 1.04910 1.05194 1.05594 1.07617 1.07855 1.08673 1.10144 1.10834 1.11376 1.14114 1.14318 1.14804 1.15161 1.16431 1.16910 1.19151 1.20688 1.21184 1.22903 1.23228 1.26669 1.27228 1.34327 1.42698 1.44206 1.45558 1.49708 1.58714 1.69277 1.71509 1.88209 1.88836 1.93941 1.95168 2.16545 2.17600 22.23439 22.35577 22.36900 22.44657 22.48329 22.50400 22.51984 22.54665 22.57439 22.61944 22.62482 22.65548 22.67016 22.74812 31.40092 31.54134 31.57409 41.51475 41.51785 52.93157 52.94727 52.96960 52.98019 53.04049 53.05988</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="280">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <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">25  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">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="280">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">1.13095 0.86126 1.02970 0.89355 1.30241 1.31944 1.32546 0.40949 0.42253 0.42470 1.13095 0.86126 1.03090 0.88864 1.27980 1.27390 1.39351 0.38220 0.39260 0.47716 1.13095 0.86126 1.02893 0.89603 1.33366 1.41707 1.19699 0.43230 0.48665 0.34505 1.13095 0.86127 1.02967 0.89147 1.39474 1.23300 1.32020 0.47839 0.35844 0.42490 1.13095 0.86126 1.02997 0.89028 1.41321 1.27524 1.25949 0.48792 0.39201 0.38255 1.13096 0.86125 1.03122 0.89189 1.16862 1.39238 1.38520 0.32077 0.46894 0.45207 1.13229 0.85944 0.94157 0.91756 1.15306 1.21262 1.09650 0.39009 0.40003 0.30208 1.13235 0.85941 0.94622 0.88279 1.22933 1.19251 1.01166 0.41985 0.37951 0.18166 1.15939 0.83086 0.83920 0.74794 0.92501 1.11169 0.96716 0.10414 0.28517 0.13060 1.15974 0.83026 0.88704 0.75687 0.92636 0.92771 1.07783 -0.11782 0.28508 0.29913 1.15978 0.83023 0.89433 0.74211 0.87676 0.90583 1.12626 -0.09336 0.27214 0.26658 1.17438 0.81393 0.74480 0.52877 0.88186 0.85249 0.81155 0.09403 0.03596 0.07144 1.17418 0.81411 0.71515 0.72367 0.88054 0.91683 0.91151 0.08171 0.21410 0.18431 1.17464 0.81377 0.82730 0.20512 0.74328 0.87471 0.75530 0.08170 0.08132 0.08859 1.17463 0.81381 0.82353 0.20191 0.83980 0.72331 0.81193 0.09195 0.08835 0.08984 1.17437 0.81394 0.76392 0.37147 0.87700 0.81307 0.88376 -0.05707 0.16786 0.03725 1.17434 0.81419 0.73814 0.60709 0.84334 0.95531 0.83027 0.06306 0.20803 0.11065 1.17430 0.81423 0.73519 0.62573 0.91340 0.87645 0.85344 0.08197 0.14851 0.12601 1.17438 0.81417 0.74756 0.59580 0.91320 0.86811 0.82152 0.11181 0.15403 0.10799 1.17438 0.81416 0.74589 0.60706 0.82381 0.97189 0.80661 0.06615 0.21702 0.09348 1.17430 0.81405 0.74947 0.51718 0.92081 0.83816 0.89001 0.08097 0.19088 0.07789 1.17442 0.81388 0.77229 0.40389 0.88807 0.80958 0.87180 -0.06111 0.15269 0.08243 1.17429 0.81409 0.75815 0.54215 0.86769 0.84919 0.90689 0.00512 0.22066 0.23928 1.17440 0.81408 0.75748 0.51953 0.91960 0.79893 0.89845 -0.04752 0.19788 0.17253 1.17434 0.81405 0.75471 0.52748 0.94382 0.80252 0.88638 0.12168 0.15902 0.11357 0.49642 0.22249 0.49960 0.23611 0.50537 0.25861 0.50950 0.26339 0.50730 0.25416 0.50954 0.26907 0.51398 0.26473 0.51466 0.28008 0.51452 0.28175 0.51335 0.26072 0.47348 0.18237 0.52447 0.29741 0.51052 0.24922 0.51667 0.24155 0.51115 0.21421</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.7876 -3.3522 1.4162</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.0126 -142.5818 -135.7781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2225 -4.0512 -6.1066</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.5551 3.8757 10.6794 6.2225 -4.0512 -6.1066</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.0510 35.4169 57.5162 -12.1074 -52.2103 56.5452 42.4696 2.6829 28.0079 2.4802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15835.9236 -1273.1012 -1248.9268 -635.6732 -412.4831 -184.8117 150.0488 -556.2262 136.0723 -2704.3850 -2434.9960 -380.1879 18.5392 -201.2693 -23.6471</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="-2.19473"
                                 y3="1.6536"
                                 z3="-1.704489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.767037"
                                 y3="2.418183"
                                 z3="-0.274452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.879913"
                                 y3="1.480085"
                                 z3="0.539032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.364081"
                                 y3="-1.372327"
                                 z3="-1.321218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.637205"
                                 y3="0.377426"
                                 z3="-2.568498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-5.847431"
                                 y3="0.730988"
                                 z3="-0.682125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.896202"
                                 y3="-0.32909"
                                 z3="0.922701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.958537"
                                 y3="1.352158"
                                 z3="-0.154138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.435071"
                                 y3="0.052639"
                                 z3="0.266369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.173588"
                                 y3="-0.839808"
                                 z3="-0.469052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.255005"
                                 y3="-0.531174"
                                 z3="0.629762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.503324"
                                 y3="-0.050195"
                                 z3="-0.442728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.53981"
                                 y3="-1.128325"
                                 z3="-1.046267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.845284"
                                 y3="1.378046"
                                 z3="-0.48821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.844441"
                                 y3="-0.062561"
                                 z3="-1.238751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.353903"
                                 y3="-1.445568"
                                 z3="-0.14794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.435178"
                                 y3="0.119098"
                                 z3="1.354649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.559303"
                                 y3="1.079981"
                                 z3="-0.796992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.85181"
                                 y3="0.207615"
                                 z3="0.767065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.025272"
                                 y3="1.166025"
                                 z3="-1.27208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.489622"
                                 y3="-2.325174"
                                 z3="0.957656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.924891"
                                 y3="-1.075479"
                                 z3="0.32506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.146869"
                                 y3="-0.37969"
                                 z3="-0.08305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.352533"
                                 y3="-2.564883"
                                 z3="1.773104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.86301"
                                 y3="-1.933727"
                                 z3="1.46547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.169043"
                                 y3="-0.782138"
                                 z3="-2.023927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.142793"
                                 y3="-2.03968"
                                 z3="-1.193863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.313272"
                                 y3="-0.784567"
                                 z3="1.974408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.244693"
                                 y3="1.010043"
                                 z3="1.991139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.210572"
                                 y3="2.065782"
                                 z3="-0.418994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.928743"
                                 y3="0.797791"
                                 z3="-1.659272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.59388"
                                 y3="0.391142"
                                 z3="1.560246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.104768"
                                 y3="-0.731556"
                                 z3="0.229478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.287547"
                                 y3="0.241089"
                                 z3="-1.830034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.163302"
                                 y3="2.041008"
                                 z3="-1.927449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.085242"
                                 y3="-0.584882"
                                 z3="1.440972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.435284"
                                 y3="-2.846618"
                                 z3="1.14144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.043089"
                                 y3="0.2460"
                                 z3="-0.982346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.424531"
                                 y3="-3.242363"
                                 z3="2.63066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.765986"
                                 y3="-2.084497"
                                 z3="2.062565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H15F6N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.1591191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.258704 0.000000 2.272136 2.258986 0.000000 4.398627 4.244317 4.871982 0.000000 2.888047 3.191321 4.298285 2.268411 0.000000 3.903673 2.709402 4.218242 2.250778 2.268932 0.000000 3.705157 2.999561 2.736007 2.877184 3.638230 2.739804 0.000000 9.288527 10.779091 8.866513 12.674060 11.884463 12.831891 11.036826 0.000000 7.099410 8.553529 6.480044 10.028676 9.510423 10.348413 8.365799 2.869400 0.000000 3.439244 4.854405 3.051177 5.286869 5.080670 5.891120 4.006951 7.468004 4.751531 0.000000 6.318353 7.669771 5.515504 8.877078 8.563960 9.282696 7.160057 4.228189 1.365814 3.613572 0.000000 2.491461 2.488121 2.437432 2.445853 2.446925 2.482417 1.447940 10.559375 7.970666 3.422181 6.859781 0.000000 2.879487 3.831384 3.122890 2.848095 2.997255 3.811824 2.520994 9.857347 7.194905 2.452637 6.061811 1.566839 0.000000 1.406586 1.406131 1.413357 3.821360 2.922297 3.077202 2.451410 9.809545 7.438391 3.472348 6.489108 1.573199 2.585854 0.000000 3.191096 2.871369 3.785327 1.411493 1.415896 1.394826 2.375304 11.936838 9.401490 4.797230 8.325381 1.559616 2.546415 2.575906 0.000000 3.568567 4.557169 3.050912 4.178933 4.467939 5.021409 2.975917 8.770630 5.994038 1.364991 4.762664 2.579531 1.521187 3.211354 3.909787 0.000000 8.362327 9.623955 7.485190 11.225356 10.812526 11.481294 9.352117 2.473358 1.479522 5.975252 2.387774 9.118993 8.421454 8.575962 10.603268 7.127241 0.000000 6.838826 8.449365 6.588516 10.235340 9.391889 10.413217 8.742904 2.498733 1.483780 5.117948 2.516474 8.149157 7.438828 7.417014 9.483193 6.462636 2.513964 0.000000 9.488906 10.896389 8.826901 12.493404 11.964627 12.792373 10.762529 1.473087 2.472922 7.209806 3.674462 10.428752 9.657921 9.847805 11.870072 8.420450 1.536209 2.909105 0.000000 8.245795 9.922322 8.116077 11.668891 10.769912 11.895309 10.270739 1.468136 2.476933 6.564609 3.764554 9.641637 8.869930 8.907647 10.938976 7.907991 2.888594 1.543431 2.399965 0.000000 4.838887 5.404085 3.848060 4.594847 5.444730 5.569516 3.126851 9.280637 6.421359 2.444126 5.083053 3.345385 2.559502 4.200260 4.604176 1.419320 7.354245 7.159843 8.719566 8.581015 0.000000 4.615081 5.880414 3.800476 6.507651 6.435878 7.081108 4.914998 6.521344 3.687473 1.375795 2.412166 4.609750 3.726592 4.571150 6.062731 2.356607 4.778049 4.371951 6.080302 5.795609 2.791377 0.000000 5.060910 6.545151 4.478920 7.676768 7.264595 8.093289 6.126402 5.114342 2.354755 2.396920 1.326279 5.671210 4.842851 5.308049 7.093281 3.660015 3.623361 2.908640 4.817063 4.341087 4.253474 1.464208 0.000000 5.769137 6.378265 4.496398 6.009379 6.772378 6.861838 4.275459 8.515234 5.660638 2.834638 4.296223 4.600115 3.846652 5.184018 5.959037 2.438446 6.393470 6.634498 7.784692 7.991822 1.419643 2.438641 3.803602 0.000000 5.680433 6.588154 4.476162 6.845251 7.201853 7.532787 5.051688 7.111654 4.259473 2.452258 2.896067 5.123845 4.305424 5.341924 6.587038 2.784976 5.013092 5.278613 6.398347 6.614499 2.438438 1.428620 2.541897 1.403760 0.000000 2.456730 3.981997 3.430744 3.324213 2.780823 4.197681 3.445423 9.558453 7.039646 2.530375 6.043620 2.194593 1.101422 2.735347 2.879592 2.150329 8.369657 7.088264 9.494474 8.456205 3.425260 3.895666 4.749322 4.571141 4.763967 0.000000 3.847061 4.594294 4.121473 2.322865 3.156785 3.905579 2.823754 10.706187 7.995880 3.283477 6.821511 2.156905 1.102696 3.502472 2.608950 2.155702 9.205260 8.319379 10.430132 9.712676 2.728281 4.447793 5.654201 4.106614 4.809338 1.794047 0.000000 8.709135 9.887719 7.676644 11.189839 11.000010 11.572181 9.280515 3.435578 2.095125 6.006595 2.471587 9.171380 8.421018 8.792237 10.678241 7.027980 1.102530 3.424276 2.192989 3.853757 7.048873 4.697112 3.797784 5.942339 4.624329 8.483614 9.116922 0.000000 8.331677 9.398247 7.286259 11.366332 10.901486 11.413125 9.300043 2.767041 2.132356 6.231554 2.861391 9.141970 8.625367 8.469376 10.647690 7.358475 1.111390 2.871990 2.173724 3.358904 7.585694 5.077983 3.978710 6.645042 5.304834 8.619521 9.476021 1.795999 0.000000 6.546013 7.986697 6.193130 10.213157 9.260349 10.149598 8.558933 2.851441 2.138426 5.259831 2.959253 7.998882 7.494228 7.089632 9.337832 6.585319 2.904316 1.111890 3.440300 2.197829 7.325835 4.606174 3.217462 6.860779 5.545579 7.168399 8.457376 3.881857 2.827143 0.000000 6.183152 7.985513 6.248084 9.548836 8.624318 9.825114 8.316622 3.428177 2.125962 4.574656 2.731255 7.578567 6.777011 6.898951 8.825294 5.934908 3.437105 1.104882 3.844443 2.163550 6.779373 4.058305 2.654433 6.435691 5.159838 6.309686 7.633771 4.198144 3.886165 1.795973 0.000000 10.395632 11.685266 9.590695 13.391095 12.909150 13.631308 11.530272 2.065509 3.430273 8.121998 4.532361 11.285150 10.573285 10.683927 12.757432 9.292697 2.185469 3.903810 1.101583 3.329121 9.500078 6.939169 5.741474 8.481089 7.121700 10.466018 11.347693 2.599037 2.467263 4.262462 4.895293 0.000000 9.793358 11.330090 9.258060 12.581234 12.121569 13.066350 11.030134 2.123772 2.782733 7.312601 3.875700 10.651184 9.736675 10.196521 12.057647 8.497138 2.185670 3.288571 1.111318 2.649680 8.771168 6.190177 4.980185 7.832956 6.475526 9.543791 10.428307 2.501409 3.097821 4.077007 3.999177 1.808486 0.000000 8.599998 10.404529 8.593892 11.773803 10.950530 12.198991 10.564629 2.119747 2.803941 6.690805 3.980364 9.892958 8.967263 9.300633 11.151815 8.004124 3.299034 2.181225 2.657901 1.111578 8.651085 5.927551 4.536797 8.058954 6.709379 8.520475 9.723061 4.058936 4.034873 3.103927 2.429615 3.636347 2.419810 0.000000 8.369975 10.074040 8.431575 12.037397 10.946661 12.145974 10.720743 2.061927 3.428298 7.112116 4.649047 10.001059 9.304048 9.146887 11.228077 8.475330 3.872476 2.185021 3.331033 1.101887 9.271170 6.498248 5.039178 8.795705 7.443353 8.798149 10.187912 4.891923 4.154764 2.467631 2.571139 4.114927 3.636729 1.806829 0.000000 3.962037 3.525042 2.555465 3.666453 4.405732 3.724076 0.995837 10.352487 7.638143 3.491547 6.392157 2.002251 2.603687 2.762681 3.247848 2.502590 8.549888 8.137525 9.991356 9.665805 2.410023 4.191313 5.453414 3.390931 4.172370 3.589408 3.010333 8.417806 8.499075 7.982129 7.792258 10.724294 10.262822 9.961469 10.187105 0.000000 5.330022 5.612169 4.403600 4.100741 5.385773 5.269478 2.918916 10.370733 7.508210 3.425819 6.164615 3.386780 2.783796 4.546608 4.384099 2.189710 8.413387 8.252268 9.783589 9.669922 1.095426 3.885123 5.346142 2.194590 3.437601 3.788470 2.570089 8.061390 8.635848 8.410352 7.850258 10.547161 9.814160 9.718609 10.355802 2.372259 0.000000 4.523488 6.243161 4.384918 7.589466 6.867276 7.911110 6.263794 5.105990 2.705227 2.521132 2.161396 5.580468 4.784958 5.042013 6.899205 3.885510 4.121154 2.657294 5.117197 4.097337 4.780647 2.169328 1.100450 4.607882 3.483619 4.459150 5.671194 4.527533 4.435724 2.885646 2.078074 6.107136 5.295727 4.328281 4.592540 5.732592 5.842138 0.000000 6.774775 7.187057 5.366057 6.596479 7.607939 7.494658 4.843220 9.130959 6.329506 3.929817 4.989301 5.395796 4.739553 6.077465 6.679752 3.436979 6.874868 7.434384 8.265621 8.732997 2.185085 3.439785 4.708633 1.095247 2.174387 5.546278 4.843797 6.276449 7.115621 7.678605 7.326484 8.868092 8.292176 8.779763 9.596349 3.944229 2.533282 5.595681 0.000000 6.622034 7.506672 5.321652 7.924332 8.276996 8.568804 6.036648 6.609611 3.862342 3.423490 2.585133 6.179038 5.396201 6.305511 7.660592 3.876631 4.338196 5.098393 5.726928 6.310885 3.446409 2.178184 2.766786 2.191502 1.092987 5.820653 5.890878 3.778998 4.656467 5.418390 5.180461 6.351807 5.804588 6.403530 7.230241 5.115627 4.368062 3.844410 2.541998 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4967879 0.0790327 0.0733359</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 84825 LenC2= 12510 LenP2D= 38917.</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= 280 RedAO= T EigKep= 1.04D-03 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">-1454.15441854934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.17781375950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023395210166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.48180427783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303990518325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.48326919726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001464919428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.52796511773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044695920476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53335072695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005385609219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53361274691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262019959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53365358744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040840531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53366098222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007394782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346689408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000194088148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346749895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000604877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346726355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000235400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346777051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000506960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346782912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346783212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346783226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53346783240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</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">-1454.53346783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.449761712296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.104072720249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.859289086892e+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">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">2.27700244e+00 -1.31886576e+00 5.57194255e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">9 9 9 9 9 9 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041028595 0.023253361 -0.054557298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062627284 0.030728579 0.009719756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033169955 -0.026476282 0.057440476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231943 -0.066006434 -0.026089059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030794992 0.052163526 -0.040670076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050660980 0.019959532 0.039456370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007075646 -0.019798477 0.027375014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012476297 0.015200897 -0.000456451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017271324 0.024314344 0.007680586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001290797 0.001819656 -0.003860663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007615891 -0.014698653 0.008198559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068556 0.004643876 -0.007933432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004351890 -0.003715275 -0.025331864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011070225 -0.023232076 -0.018965044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022220355 0.000496579 0.024054260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002155337 0.001588796 -0.004675381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003905123 -0.012280750 0.000479550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003110995 -0.006797329 -0.009296764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004399006 0.004377322 0.011401359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165604 0.007867568 -0.006363653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003190548 0.001437701 -0.002349967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007415912 0.009593493 -0.008353470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015893236 -0.002962942 0.000001555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433906 -0.005510367 0.011048350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008642541 -0.001670609 0.006903604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665094 -0.001453742 0.011137074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005248062 0.007154541 0.004441024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001869095 0.002561750 -0.007155138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765029 -0.000115782 -0.003814223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059979 -0.001607723 0.003043310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003562329 -0.000392420 0.003244447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002855540 -0.006193871 0.003626705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001739924 -0.005574115 0.001926247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384452 -0.003805570 -0.003544860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005759797 -0.004036366 -0.004178126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005996542 0.009039381 -0.005671319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997350 -0.008280279 0.001263239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001020507 -0.000668666 -0.001033966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038577 -0.001424825 0.002352399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002004759 0.000501650 -0.000493131</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066006434</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017807578</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030397122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033620282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032231600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033538171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000821112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033650261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001120901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033651092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033655853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033656046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033656052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58033656050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1454.58033656</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.448240458695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.063148680728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.839985972010e+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">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-24.319290 -24.318704 -24.316972 -24.316970 -24.316839 -24.314196 -18.808457 -18.781494 -14.070721 -14.050477 -14.009097 -10.170894 -10.166141 -10.042980 -9.967068 -9.965783 -9.961833 -9.960970 -9.955915 -9.949612 -9.937955 -9.937920 -9.936588 -9.930686 -9.924764 -1.209539 -1.203421 -1.130530 -1.129152 -1.126829 -1.124759 -0.990384 -0.963113 -0.942897 -0.882735 -0.797292 -0.776701 -0.745078 -0.731069 -0.729615 -0.676006 -0.661162 -0.651058 -0.619494 -0.604424 -0.599367 -0.570110 -0.558985 -0.554646 -0.542702 -0.533815 -0.526984 -0.517602 -0.516431 -0.497082 -0.488593 -0.473734 -0.457514 -0.452054 -0.448119 -0.447009 -0.444714 -0.421997 -0.416042 -0.410167 -0.407674 -0.405547 -0.400657 -0.399517 -0.393875 -0.388552 -0.381953 -0.378604 -0.374798 -0.373847 -0.370329 -0.367994 -0.362646 -0.359518 -0.357875 -0.353467 -0.351895 -0.348958 -0.341154 -0.337386 -0.330951 -0.325584 -0.281541 -0.278131 -0.272759 -0.258513 -0.240188 -0.227386 -0.219652 -0.192844 -0.092854 -0.074442 -0.024306 -0.018444 0.005845 0.026031 0.027411 0.033870 0.036329 0.050494 0.063189 0.070358 0.078977 0.080590 0.086796 0.089382 0.095739 0.103805 0.106908 0.118477 0.120662 0.122481 0.127348 0.130467 0.134749 0.145653 0.149104 0.156157 0.164124 0.170513 0.171567 0.174839 0.179330 0.187889 0.192156 0.193314 0.196016 0.207269 0.209431 0.218131 0.224314 0.245171 0.253450 0.256010 0.264979 0.271060 0.275412 0.282700 0.295083 0.299397 0.306595 0.307566 0.313839 0.320699 0.322891 0.329696 0.334925 0.338156 0.342891 0.345473 0.350567 0.356501 0.364570 0.369843 0.374245 0.378018 0.385754 0.389803 0.397972 0.414371 0.418458 0.431711 0.439602 0.454461 0.462265 0.464998 0.478720 0.493179 0.500836 0.518865 0.531741 0.537252 0.566040 0.569605 0.583566 0.589542 0.601942 0.610515 0.624012 0.641520 0.653159 0.674422 0.682672 0.697810 0.716430 0.725609 0.744874 0.750979 0.765415 0.775435 0.786453 0.804011 0.812508 0.825724 0.829371 0.860668 0.863096 0.871733 0.883517 0.895862 0.898335 0.908563 0.915203 0.931621 0.939189 0.950829 0.958922 0.962313 0.968443 0.974603 0.991049 1.005890 1.015255 1.018955 1.048631 1.051330 1.063602 1.069558 1.079675 1.085382 1.097115 1.103173 1.106150 1.121068 1.137646 1.142552 1.153067 1.154901 1.168990 1.178751 1.191462 1.206543 1.218242 1.247885 1.263470 1.289724 1.342024 1.411606 1.444029 1.455531 1.493078 1.566123 1.668570 1.737176 1.848692 1.853220 1.915926 1.935161 2.138261 2.167598 22.225685 22.346383 22.364281 22.441510 22.476165 22.498562 22.516517 22.547520 22.569482 22.618042 22.622015 22.654647 22.672476 22.733762 31.401327 31.530541 31.567016 41.498357 41.517997 52.912181 52.919716 52.952232 52.959545 53.024081 53.050172</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">37.166526 37.166366 37.165978 37.166459 37.166349 37.166274 29.116679 29.118275 22.048090 22.046726 22.045099 15.964492 15.964790 15.958629 15.955112 15.958500 15.958425 15.954661 15.957207 15.957171 15.954313 15.955668 15.953398 15.954206 15.954161 3.251022 3.318527 3.847570 3.854665 3.882991 3.889199 2.513167 2.172193 2.267305 1.815374 1.900591 1.912852 1.692234 1.635954 1.633729 1.763422 2.779131 1.817480 1.590695 1.680215 2.564167 1.673757 1.704076 2.083486 2.402335 2.455857 2.793669 2.049896 2.096466 2.174922 1.633696 1.242741 1.383767 1.592026 1.290060 1.464089 1.223384 1.541400 1.444345 2.490131 1.751913 3.004963 2.995364 2.711295 1.963283 2.676449 1.935832 2.560102 1.773982 2.820478 3.160684 1.962950 3.188612 3.142336 2.212304 3.252833 1.785545 2.338407 1.303877 1.663225 1.423773 2.341912 2.061474 1.851087 1.793871 1.488574 1.888887 2.214899 1.890578 1.664599 1.744689 1.621669 2.900254 1.745507 3.185575 2.088121 3.538955 3.850936 3.496873 3.771662 1.875037 1.407737 1.673744 1.417740 1.640027 1.665410 1.359660 1.622831 1.605749 1.338537 1.439313 1.721078 1.327151 1.840782 1.726012 1.593957 1.732351 1.538375 1.891943 2.581363 1.690096 1.691466 2.038987 1.650880 1.422149 1.664155 1.691790 1.225437 1.471025 1.536375 1.596707 1.810693 1.699997 1.666675 1.448598 1.930006 1.652946 1.477168 2.158625 1.813802 1.689695 1.938613 2.038136 2.051139 1.754903 1.624114 2.009144 1.747502 1.480695 1.994710 1.860543 2.113496 1.779995 1.906638 2.223292 1.772663 1.787137 2.150938 2.133399 2.273564 2.316103 1.918147 1.981346 2.096083 2.029411 2.094057 2.458957 2.238043 2.271539 2.287711 2.108004 2.189812 2.355351 2.196696 2.509959 2.586601 2.617738 2.237747 2.384659 2.350486 2.600280 2.349703 2.478858 2.419194 2.392498 2.722320 2.818806 2.816803 2.975487 3.112594 2.518117 2.957034 2.738207 3.007828 3.093576 2.769976 2.984663 2.887258 3.029616 2.959600 3.004936 3.028989 2.977419 2.988257 2.939269 3.101883 2.919711 3.083141 3.159202 3.203869 3.184289 2.943653 2.853505 2.933656 2.804819 3.302268 3.251537 3.254859 2.717721 2.905566 2.908246 2.852697 3.058557 3.252702 2.792516 3.237538 3.214012 2.849969 2.908644 3.364119 3.182710 2.782195 3.381627 3.074545 2.861436 3.224409 3.430528 3.160687 3.058028 2.854126 3.929827 4.102081 5.177362 5.267909 6.267211 6.368139 6.445857 6.450303 6.436957 6.525007 57.398225 57.403221 57.394843 57.407798 57.413035 57.402646 57.412180 57.402332 57.374826 57.393246 57.398295 57.388845 57.390511 57.384292 80.096257 80.051273 80.061889 105.847781 105.843939 135.437898 135.437510 135.433619 135.431488 135.435650 135.431298</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.448240458695D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4430.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T19:29:44.000+02:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">F F F F F F O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.119489 -0.110917 -0.128911 -0.123028 -0.122888 -0.103302 -0.405249 -0.235297 -0.101158 -0.032213 0.019325 -0.009220 -0.616100 0.354261 0.340926 0.154429 -0.344428 -0.349240 -0.308576 -0.320449 -0.253715 0.092054 -0.377508 -0.205344 -0.297558 0.281090 0.264289 0.236021 0.227107 0.238537 0.221390 0.221289 0.205262 0.203732 0.225933 0.344144 0.178122 0.240259 0.241788 0.274633</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="90">-24.31420 -18.80846 -18.78149 -14.07072 -14.05048 -14.00910 -10.17089 -10.16614 -10.04298 -9.96707 -9.96578 -9.96183 -9.96097 -9.95591 -9.94961 -9.93795 -9.93792 -9.93659 -9.93069 -9.92476 -1.20954 -1.20342 -1.13053 -1.12915 -1.12683 -1.12476 -0.99038 -0.96311 -0.94290 -0.88273 -0.79729 -0.77670 -0.74508 -0.73107 -0.72962 -0.67601 -0.66116 -0.65106 -0.61949 -0.60442 -0.59937 -0.57011 -0.55899 -0.55465 -0.54270 -0.53381 -0.52698 -0.51760 -0.51643 -0.49708 -0.48859 -0.47373 -0.45751 -0.45205 -0.44812 -0.44701 -0.44471 -0.42200 -0.41604 -0.41017 -0.40767 -0.40555 -0.40066 -0.39952 -0.39388 -0.38855 -0.38195 -0.37860 -0.37480 -0.37385 -0.37033 -0.36799 -0.36265 -0.35952 -0.35787 -0.35347 -0.35189 -0.34896 -0.34115 -0.33739 -0.33095 -0.32558 -0.28154 -0.27813 -0.27276 -0.25851 -0.24019 -0.22739 -0.21965 -0.19284</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.09285 -0.07444 -0.02431 -0.01844 0.00584 0.02603 0.02741 0.03387 0.03633 0.05049 0.06319 0.07036 0.07898 0.08059 0.08680 0.08938 0.09574 0.10381 0.10691 0.11848 0.12066 0.12248 0.12735 0.13047 0.13475 0.14565 0.14910 0.15616 0.16412 0.17051 0.17157 0.17484 0.17933 0.18789 0.19216 0.19331 0.19602 0.20727 0.20943 0.21813 0.22431 0.24517 0.25345 0.25601 0.26498 0.27106 0.27541 0.28270 0.29508 0.29940 0.30659 0.30757 0.31384 0.32070 0.32289 0.32970 0.33492 0.33816 0.34289 0.34547 0.35057 0.35650 0.36457 0.36984 0.37424 0.37802 0.38575 0.38980 0.39797 0.41437 0.41846 0.43171 0.43960 0.45446 0.46226 0.46500 0.47872 0.49318 0.50084 0.51886 0.53174 0.53725 0.56604 0.56960 0.58357 0.58954 0.60194 0.61051 0.62401 0.64152 0.65316 0.67442 0.68267 0.69781 0.71643 0.72561 0.74487 0.75098 0.76542 0.77544 0.78645 0.80401 0.81251 0.82572 0.82937 0.86067 0.86310 0.87173 0.88352 0.89586 0.89833 0.90856 0.91520 0.93162 0.93919 0.95083 0.95892 0.96231 0.96844 0.97460 0.99105 1.00589 1.01525 1.01896 1.04863 1.05133 1.06360 1.06956 1.07967 1.08538 1.09711 1.10317 1.10615 1.12107 1.13765 1.14255 1.15307 1.15490 1.16899 1.17875 1.19146 1.20654 1.21824 1.24789 1.26347 1.28972 1.34202 1.41161 1.44403 1.45553 1.49308 1.56612 1.66857 1.73718 1.84869 1.85322 1.91593 1.93516 2.13826 2.16760 22.22568 22.34638 22.36428 22.44151 22.47616 22.49856 22.51652 22.54752 22.56948 22.61804 22.62201 22.65465 22.67248 22.73376 31.40133 31.53054 31.56702 41.49836 41.51800 52.91218 52.91972 52.95223 52.95954 53.02408 53.05017</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                        <array dataType="xsd:string"
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                           <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">18  C  1S</scalar>
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                           <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">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">20  C  1S</scalar>
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                           <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">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">1.13104 0.86121 1.03276 0.90989 1.33790 1.40261 1.16800 0.45212 0.48304 0.36257 1.13104 0.86121 1.03392 0.90643 1.27972 1.22814 1.40078 0.41761 0.38610 0.49017 1.13103 0.86122 1.03169 0.91261 1.25864 1.41094 1.23902 0.40815 0.49280 0.40765 1.13103 0.86122 1.03229 0.90881 1.36699 1.13308 1.40939 0.46873 0.34301 0.49415 1.13104 0.86121 1.03249 0.90973 1.41128 1.37628 1.11973 0.49562 0.48159 0.33238 1.13104 0.86119 1.03452 0.90820 1.23627 1.30723 1.36534 0.38554 0.43018 0.46194 1.13234 0.85938 0.94602 0.92655 1.14617 1.32402 0.97149 0.36618 0.50006 0.23577 1.13243 0.85934 0.95112 0.90261 1.21204 1.13788 1.04933 0.41152 0.34981 0.23979 1.15927 0.83106 0.82905 0.71183 0.93864 1.08623 1.00708 0.12851 0.24838 0.17122 1.15975 0.83025 0.88557 0.76936 0.92101 0.95972 1.04461 -0.11641 0.28717 0.29080 1.15986 0.83019 0.89664 0.76249 0.87110 0.93465 1.07376 -0.06638 0.25714 0.27045 1.17445 0.81393 0.74618 0.53382 0.87601 0.87626 0.76837 0.09963 0.05247 0.02918 1.17421 0.81408 0.71857 0.73178 0.88856 0.89103 0.91935 0.10203 0.17508 0.19364 1.17491 0.81374 0.82051 0.29474 0.72816 0.85814 0.68707 0.07805 0.07675 0.08706 1.17487 0.81373 0.81534 0.29395 0.84444 0.69272 0.74347 0.08219 0.08021 0.08035 1.17440 0.81396 0.76192 0.39645 0.86846 0.82912 0.86212 -0.07998 0.15174 0.07501 1.17431 0.81422 0.73926 0.59490 0.83410 0.97126 0.83749 0.05351 0.21415 0.10592 1.17429 0.81426 0.73541 0.61841 0.91483 0.86848 0.86594 0.08047 0.14184 0.12897 1.17440 0.81417 0.74543 0.60843 0.91326 0.81344 0.86363 0.11716 0.12230 0.12889 1.17440 0.81416 0.74350 0.61997 0.80818 0.97359 0.80800 0.06379 0.20710 0.09989 1.17435 0.81407 0.74816 0.54740 0.92511 0.83870 0.86299 0.19003 0.20089 0.09901 1.17443 0.81390 0.77191 0.40551 0.88485 0.82488 0.85418 -0.06452 0.13457 0.09672 1.17429 0.81411 0.75696 0.54271 0.85982 0.86979 0.89249 0.00136 0.21911 0.24072 1.17444 0.81412 0.75836 0.52083 0.90647 0.81782 0.87287 -0.04447 0.18768 0.17387 1.17437 0.81406 0.75486 0.53660 0.93782 0.81291 0.86648 0.12689 0.13753 0.13645 0.50370 0.20679 0.50701 0.22877 0.50883 0.25178 0.51061 0.26247 0.50811 0.25127 0.51165 0.26315 0.51464 0.26025 0.51193 0.28712 0.51193 0.28903 0.51432 0.25666 0.47191 0.14646 0.51297 0.20672 0.51029 0.25072 0.51459 0.24460 0.51041 0.21655</matrix>
                     </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">F F F F F F O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.141129 -0.135104 -0.153735 -0.148700 -0.151355 -0.121451 -0.407989 -0.245859 -0.111284 -0.031847 0.010099 0.029705 -0.608317 0.380882 0.378733 0.146808 -0.339140 -0.342896 -0.301117 -0.312599 -0.400725 0.103567 -0.371357 -0.181984 -0.297953 0.289502 0.264215 0.239387 0.226923 0.240616 0.225210 0.225106 0.200949 0.199043 0.229022 0.381633 0.280307 0.238985 0.240807 0.273040</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.36011460e+00 -1.25909514e+00 5.69885351e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.9988 -3.2003 1.4485</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9517</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.8508 -143.4278 -136.9764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9047 -2.7806 -5.5365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.7658 2.6572 9.1086 3.9047 -2.7806 -5.5365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">140.0250 28.7610 69.4516 -12.1982 -62.8131 46.8021 39.0482 3.4086 31.0907 -9.4642</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15196.1731 -1565.6948 -1137.9930 -770.5606 -462.5639 -226.0871 203.0566 -646.9908 224.5782 -2730.3692 -2356.2691 -406.7449 35.6232 -236.2505 -42.8353</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1454.5803366</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.533E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.514E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.7476044,1.9755902,6.7720142,2.9030482,-2.067336,-4.1162712</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15F6N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.3601146 -1.2590951 0.5698854</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.19472988"
                        y3="1.65359995"
                        z3="-1.70448876">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031386 0.000050614 -0.000065548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017532 0.000023558 -0.000018899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027861 0.000025525 0.000004037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019583 0.000007247 -0.000013307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011444 0.000033539 -0.000043592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000034714 0.000049868 0.000018454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000081184 0.000115561 -0.000068850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008997 -0.000005411 0.000002091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000104340 -0.000043686 0.000026010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024788 0.000023758 0.000009350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000061993 -0.000004530 -0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007763 -0.000004838 0.000010177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007079 0.000017347 0.000009576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000051311 -0.000056255 0.000125109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000069679 -0.000083249 0.000113957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022110 -0.000017888 -0.000023396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005454 0.000029986 -0.000020031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016634 0.000041507 0.000018802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009337 -0.000031315 -0.000018068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016061 -0.000021305 0.000007536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000066467 -0.000006941 -0.000031026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013273 0.000026430 0.000045168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007704 -0.000041623 -0.000055176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000050569 -0.000011842 -0.000010840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019745 -0.000029195 -0.000006434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004839 -0.000009785 -0.000015678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012989 -0.000003437 -0.000019091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012147 -0.000020881 0.000009773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001493 -0.000012203 0.000004050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000013853 -0.000001988 -0.000004602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012006 -0.000001621 -0.000002433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006865 0.000000140 -0.000000468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010357 0.000001270 -0.000008549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005576 0.000003688 0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000017737 0.000011351 0.000007410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000047494 -0.000086245 0.000024807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000036700 0.000008729 -0.000009650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008914 0.000011982 0.000003170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000004940 0.000006861 -0.000005079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005668 0.000005276 -0.000000612</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.76703692"
                        y3="2.41818255"
                        z3="-0.27445171"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.87991316"
                        y3="1.48008543"
                        z3="0.53903186"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.36408134"
                        y3="-1.37232658"
                        z3="-1.32121838"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.63720505"
                        y3="0.3774261"
                        z3="-2.56849776"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.84743087"
                        y3="0.73098811"
                        z3="-0.68212514"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.89620167"
                        y3="-0.32909005"
                        z3="0.92270053"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.95853666"
                        y3="1.35215794"
                        z3="-0.15413825"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.43507094"
                        y3="0.05263899"
                        z3="0.26636909"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.17358816"
                        y3="-0.83980773"
                        z3="-0.46905208"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.25500524"
                        y3="-0.53117408"
                        z3="0.62976244"/>
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                        id="a12"
                        x3="-3.50332418"
                        y3="-0.05019462"
                        z3="-0.44272778"/>
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                        x3="-2.53981009"
                        y3="-1.12832513"
                        z3="-1.04626739"/>
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                        id="a14"
                        x3="-2.84528433"
                        y3="1.37804608"
                        z3="-0.48820978"/>
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                        id="a15"
                        x3="-4.84444145"
                        y3="-0.0625611"
                        z3="-1.23875087"/>
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                        x3="-1.35390255"
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                        z3="-0.14794033"/>
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                        id="a17"
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                        y3="0.11909826"
                        z3="1.35464936"/>
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                        x3="4.5593027"
                        y3="1.079981"
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                        x3="6.8518104"
                        y3="0.20761482"
                        z3="0.76706505"/>
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                        z3="-1.27208041"/>
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                        x3="-1.48962164"
                        y3="-2.32517355"
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                        y3="-0.37968966"
                        z3="-0.08305012"/>
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                        x3="-0.35253304"
                        y3="-2.56488349"
                        z3="1.77310384"/>
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                        y3="-1.93372729"
                        z3="1.46546951"/>
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                        x3="-2.1690425"
                        y3="-0.78213834"
                        z3="-2.02392652"/>
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                        x3="-3.1427925"
                        y3="-2.03967959"
                        z3="-1.19386336"/>
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                        id="a28"
                        x3="5.3132721"
                        y3="-0.78456748"
                        z3="1.97440755"/>
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                        id="a29"
                        x3="5.24469321"
                        y3="1.01004349"
                        z3="1.99113921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.21057192"
                        y3="2.06578202"
                        z3="-0.41899447"/>
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                        id="a31"
                        x3="3.92874303"
                        y3="0.79779135"
                        z3="-1.65927242"/>
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                        id="a32"
                        x3="7.59387977"
                        y3="0.39114176"
                        z3="1.56024578"/>
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                        id="a33"
                        x3="7.1047677"
                        y3="-0.73155584"
                        z3="0.22947809"/>
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                        id="a34"
                        x3="6.28754669"
                        y3="0.24108942"
                        z3="-1.83003416"/>
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                        id="a35"
                        x3="6.16330164"
                        y3="2.0410076"
                        z3="-1.92744874"/>
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                        id="a36"
                        x3="-3.08524153"
                        y3="-0.58488195"
                        z3="1.44097176"/>
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                        id="a37"
                        x3="-2.43528369"
                        y3="-2.84661754"
                        z3="1.14144012"/>
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                        id="a38"
                        x3="2.04308944"
                        y3="0.24600019"
                        z3="-0.98234598"/>
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                        id="a39"
                        x3="-0.42453148"
                        y3="-3.24236295"
                        z3="2.63066046"/>
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                        id="a40"
                        x3="1.76598625"
                        y3="-2.08449712"
                        z3="2.06256521"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.1591191999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15F6N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-2.19473"
                        y3="1.6536"
                        z3="-1.70449"/>
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                        id="a2"
                        x3="-3.76704"
                        y3="2.41818"
                        z3="-0.27445"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.87991"
                        y3="1.48009"
                        z3="0.53903"/>
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                        id="a4"
                        x3="-5.36408"
                        y3="-1.37233"
                        z3="-1.32122"/>
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                        id="a5"
                        x3="-4.6372"
                        y3="0.37743"
                        z3="-2.5685"/>
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                        id="a6"
                        x3="-5.84743"
                        y3="0.73099"
                        z3="-0.68213"/>
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                        id="a7"
                        x3="-3.8962"
                        y3="-0.32909"
                        z3="0.9227"/>
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                        id="a8"
                        x3="6.95854"
                        y3="1.35216"
                        z3="-0.15414"/>
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                        id="a9"
                        x3="4.43507"
                        y3="0.05264"
                        z3="0.26637"/>
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                        id="a10"
                        x3="-0.17359"
                        y3="-0.83981"
                        z3="-0.46905"/>
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                        id="a11"
                        x3="3.25501"
                        y3="-0.53117"
                        z3="0.62976"/>
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                        id="a12"
                        x3="-3.50332"
                        y3="-0.0502"
                        z3="-0.44273"/>
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                        id="a13"
                        x3="-2.53981"
                        y3="-1.12833"
                        z3="-1.04627"/>
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                        id="a14"
                        x3="-2.84528"
                        y3="1.37805"
                        z3="-0.48821"/>
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                        id="a15"
                        x3="-4.84444"
                        y3="-0.06256"
                        z3="-1.23875"/>
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                        id="a16"
                        x3="-1.3539"
                        y3="-1.44557"
                        z3="-0.14794"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.43518"
                        y3="0.1191"
                        z3="1.35465"/>
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                        id="a18"
                        x3="4.5593"
                        y3="1.07998"
                        z3="-0.79699"/>
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                        id="a19"
                        x3="6.85181"
                        y3="0.20762"
                        z3="0.76707"/>
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                        id="a20"
                        x3="6.02527"
                        y3="1.16603"
                        z3="-1.27208"/>
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                        id="a21"
                        x3="-1.48962"
                        y3="-2.32517"
                        z3="0.95766"/>
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                        id="a22"
                        x3="0.92489"
                        y3="-1.07548"
                        z3="0.32506"/>
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                        id="a23"
                        x3="2.14687"
                        y3="-0.37969"
                        z3="-0.08305"/>
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                        id="a24"
                        x3="-0.35253"
                        y3="-2.56488"
                        z3="1.7731"/>
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                        id="a25"
                        x3="0.86301"
                        y3="-1.93373"
                        z3="1.46547"/>
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                        id="a26"
                        x3="-2.16904"
                        y3="-0.78214"
                        z3="-2.02393"/>
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                        id="a27"
                        x3="-3.14279"
                        y3="-2.03968"
                        z3="-1.19386"/>
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                        x3="5.31327"
                        y3="-0.78457"
                        z3="1.97441"/>
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                        id="a29"
                        x3="5.24469"
                        y3="1.01004"
                        z3="1.99114"/>
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                        id="a30"
                        x3="4.21057"
                        y3="2.06578"
                        z3="-0.41899"/>
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                        id="a31"
                        x3="3.92874"
                        y3="0.79779"
                        z3="-1.65927"/>
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                        id="a32"
                        x3="7.59388"
                        y3="0.39114"
                        z3="1.56025"/>
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                        id="a33"
                        x3="7.10477"
                        y3="-0.73156"
                        z3="0.22948"/>
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                        id="a34"
                        x3="6.28755"
                        y3="0.24109"
                        z3="-1.83003"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.1633"
                        y3="2.04101"
                        z3="-1.92745"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.08524"
                        y3="-0.58488"
                        z3="1.44097"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.43528"
                        y3="-2.84662"
                        z3="1.14144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.04309"
                        y3="0.2460"
                        z3="-0.98235"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.42453"
                        y3="-3.24236"
                        z3="2.63066"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.76599"
                        y3="-2.0845"
                        z3="2.06257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C14H15F6N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.1591191999998</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/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/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-4448.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=000293526-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">000293526</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">19 19 19 19 19 19 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">1 1 1 1 1 1 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000201 0.000072 0.098137 0.021650</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">-1.095120e-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">2320.3418583116</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-2.19473"
                                 y3="1.6536"
                                 z3="-1.704489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.767037"
                                 y3="2.418183"
                                 z3="-0.274452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.879913"
                                 y3="1.480085"
                                 z3="0.539032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.364081"
                                 y3="-1.372327"
                                 z3="-1.321218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.637205"
                                 y3="0.377426"
                                 z3="-2.568498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-5.847431"
                                 y3="0.730988"
                                 z3="-0.682125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.896202"
                                 y3="-0.32909"
                                 z3="0.922701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.958537"
                                 y3="1.352158"
                                 z3="-0.154138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.435071"
                                 y3="0.052639"
                                 z3="0.266369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.173588"
                                 y3="-0.839808"
                                 z3="-0.469052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.255005"
                                 y3="-0.531174"
                                 z3="0.629762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.503324"
                                 y3="-0.050195"
                                 z3="-0.442728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.53981"
                                 y3="-1.128325"
                                 z3="-1.046267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.845284"
                                 y3="1.378046"
                                 z3="-0.48821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.844441"
                                 y3="-0.062561"
                                 z3="-1.238751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.353903"
                                 y3="-1.445568"
                                 z3="-0.14794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.435178"
                                 y3="0.119098"
                                 z3="1.354649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.559303"
                                 y3="1.079981"
                                 z3="-0.796992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.85181"
                                 y3="0.207615"
                                 z3="0.767065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.025272"
                                 y3="1.166025"
                                 z3="-1.27208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.489622"
                                 y3="-2.325174"
                                 z3="0.957656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.924891"
                                 y3="-1.075479"
                                 z3="0.32506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.146869"
                                 y3="-0.37969"
                                 z3="-0.08305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.352533"
                                 y3="-2.564883"
                                 z3="1.773104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.86301"
                                 y3="-1.933727"
                                 z3="1.46547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.169043"
                                 y3="-0.782138"
                                 z3="-2.023927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.142793"
                                 y3="-2.03968"
                                 z3="-1.193863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.313272"
                                 y3="-0.784567"
                                 z3="1.974408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.244693"
                                 y3="1.010043"
                                 z3="1.991139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.210572"
                                 y3="2.065782"
                                 z3="-0.418994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.928743"
                                 y3="0.797791"
                                 z3="-1.659272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.59388"
                                 y3="0.391142"
                                 z3="1.560246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.104768"
                                 y3="-0.731556"
                                 z3="0.229478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.287547"
                                 y3="0.241089"
                                 z3="-1.830034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.163302"
                                 y3="2.041008"
                                 z3="-1.927449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.085242"
                                 y3="-0.584882"
                                 z3="1.440972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.435284"
                                 y3="-2.846618"
                                 z3="1.14144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.043089"
                                 y3="0.2460"
                                 z3="-0.982346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.424531"
                                 y3="-3.242363"
                                 z3="2.63066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.765986"
                                 y3="-2.084497"
                                 z3="2.062565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H15F6N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.1591191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.258704 0.000000 2.272136 2.258987 0.000000 4.398627 4.244318 4.871982 0.000000 2.888047 3.191321 4.298286 2.268412 0.000000 3.903673 2.709403 4.218243 2.250778 2.268933 0.000000 3.705158 2.999561 2.736008 2.877183 3.638230 2.739804 0.000000 9.288528 10.779092 8.866513 12.674060 11.884463 12.831891 11.036826 0.000000 7.099410 8.553529 6.480044 10.028676 9.510423 10.348413 8.365799 2.869400 0.000000 3.439245 4.854405 3.051177 5.286869 5.080670 5.891120 4.006952 7.468005 4.751531 0.000000 6.318352 7.669771 5.515503 8.877077 8.563959 9.282696 7.160057 4.228190 1.365814 3.613571 0.000000 2.491461 2.488122 2.437432 2.445852 2.446925 2.482417 1.447941 10.559376 7.970666 3.422181 6.859780 0.000000 2.879487 3.831384 3.122890 2.848094 2.997255 3.811824 2.520994 9.857347 7.194905 2.452636 6.061810 1.566838 0.000000 1.406586 1.406132 1.413357 3.821360 2.922297 3.077202 2.451410 9.809545 7.438391 3.472348 6.489107 1.573200 2.585853 0.000000 3.191095 2.871369 3.785326 1.411493 1.415896 1.394827 2.375304 11.936838 9.401489 4.797230 8.325381 1.559615 2.546415 2.575905 0.000000 3.568568 4.557169 3.050912 4.178932 4.467939 5.021409 2.975917 8.770631 5.994038 1.364991 4.762664 2.579530 1.521187 3.211354 3.909787 0.000000 8.362327 9.623956 7.485190 11.225356 10.812526 11.481295 9.352118 2.473358 1.479522 5.975252 2.387775 9.118993 8.421454 8.575962 10.603268 7.127242 0.000000 6.838827 8.449365 6.588516 10.235340 9.391889 10.413218 8.742905 2.498733 1.483780 5.117948 2.516474 8.149157 7.438828 7.417014 9.483193 6.462637 2.513963 0.000000 9.488906 10.896388 8.826900 12.493404 11.964626 12.792372 10.762529 1.473087 2.472922 7.209806 3.674462 10.428752 9.657921 9.847805 11.870071 8.420450 1.536208 2.909104 0.000000 8.245795 9.922322 8.116077 11.668891 10.769912 11.895309 10.270739 1.468136 2.476932 6.564609 3.764554 9.641637 8.869930 8.907647 10.938976 7.907992 2.888593 1.543430 2.399964 0.000000 4.838888 5.404086 3.848060 4.594847 5.444730 5.569516 3.126852 9.280638 6.421360 2.444126 5.083054 3.345385 2.559502 4.200260 4.604175 1.419320 7.354245 7.159844 8.719566 8.581015 0.000000 4.615081 5.880415 3.800476 6.507651 6.435878 7.081108 4.914998 6.521345 3.687473 1.375795 2.412166 4.609750 3.726591 4.571150 6.062730 2.356607 4.778049 4.371951 6.080302 5.795609 2.791377 0.000000 5.060910 6.545152 4.478920 7.676767 7.264595 8.093289 6.126402 5.114343 2.354755 2.396920 1.326278 5.671209 4.842851 5.308049 7.093281 3.660015 3.623361 2.908641 4.817063 4.341087 4.253474 1.464208 0.000000 5.769137 6.378265 4.496397 6.009379 6.772378 6.861838 4.275459 8.515234 5.660638 2.834637 4.296223 4.600114 3.846652 5.184018 5.959037 2.438446 6.393470 6.634498 7.784691 7.991822 1.419643 2.438641 3.803602 0.000000 5.680434 6.588155 4.476162 6.845251 7.201853 7.532788 5.051689 7.111654 4.259473 2.452258 2.896067 5.123845 4.305424 5.341924 6.587038 2.784977 5.013092 5.278613 6.398347 6.614499 2.438439 1.428620 2.541897 1.403760 0.000000 2.456730 3.981997 3.430745 3.324213 2.780822 4.197680 3.445424 9.558454 7.039647 2.530376 6.043620 2.194593 1.101423 2.735347 2.879591 2.150330 8.369658 7.088265 9.494474 8.456205 3.425261 3.895666 4.749323 4.571141 4.763968 0.000000 3.847061 4.594294 4.121473 2.322865 3.156785 3.905579 2.823754 10.706188 7.995880 3.283477 6.821511 2.156904 1.102697 3.502472 2.608950 2.155702 9.205261 8.319379 10.430132 9.712676 2.728281 4.447793 5.654202 4.106614 4.809338 1.794048 0.000000 8.709135 9.887719 7.676644 11.189838 11.000010 11.572181 9.280515 3.435578 2.095125 6.006595 2.471587 9.171380 8.421018 8.792236 10.678240 7.027980 1.102530 3.424276 2.192989 3.853756 7.048874 4.697113 3.797784 5.942339 4.624329 8.483615 9.116923 0.000000 8.331677 9.398247 7.286259 11.366331 10.901486 11.413125 9.300043 2.767041 2.132356 6.231553 2.861390 9.141970 8.625366 8.469376 10.647690 7.358475 1.111390 2.871990 2.173723 3.358903 7.585694 5.077983 3.978710 6.645041 5.304833 8.619521 9.476021 1.795998 0.000000 6.546013 7.986697 6.193130 10.213157 9.260349 10.149598 8.558933 2.851442 2.138426 5.259831 2.959253 7.998882 7.494228 7.089632 9.337832 6.585319 2.904315 1.111890 3.440299 2.197829 7.325836 4.606174 3.217462 6.860778 5.545579 7.168399 8.457376 3.881856 2.827142 0.000000 6.183153 7.985514 6.248084 9.548836 8.624318 9.825114 8.316622 3.428178 2.125962 4.574656 2.731254 7.578567 6.777011 6.898951 8.825293 5.934908 3.437105 1.104882 3.844443 2.163550 6.779373 4.058305 2.654433 6.435690 5.159837 6.309686 7.633772 4.198143 3.886165 1.795973 0.000000 10.395633 11.685266 9.590695 13.391094 12.909150 13.631308 11.530272 2.065508 3.430273 8.121998 4.532362 11.285150 10.573285 10.683927 12.757432 9.292697 2.185468 3.903809 1.101583 3.329121 9.500079 6.939170 5.741475 8.481089 7.121700 10.466019 11.347694 2.599037 2.467263 4.262462 4.895293 0.000000 9.793358 11.330090 9.258060 12.581234 12.121569 13.066350 11.030135 2.123772 2.782733 7.312601 3.875701 10.651184 9.736675 10.196521 12.057647 8.497139 2.185670 3.288571 1.111319 2.649680 8.771169 6.190178 4.980185 7.832956 6.475526 9.543792 10.428307 2.501409 3.097821 4.077007 3.999177 1.808487 0.000000 8.599998 10.404529 8.593892 11.773803 10.950531 12.198991 10.564630 2.119747 2.803941 6.690805 3.980364 9.892958 8.967264 9.300633 11.151815 8.004125 3.299033 2.181225 2.657901 1.111579 8.651085 5.927551 4.536798 8.058954 6.709379 8.520475 9.723062 4.058936 4.034873 3.103927 2.429616 3.636347 2.419810 0.000000 8.369976 10.074041 8.431576 12.037397 10.946662 12.145974 10.720743 2.061927 3.428299 7.112116 4.649047 10.001059 9.304048 9.146887 11.228077 8.475331 3.872476 2.185021 3.331033 1.101887 9.271172 6.498249 5.039179 8.795705 7.443354 8.798149 10.187913 4.891923 4.154764 2.467631 2.571140 4.114927 3.636730 1.806830 0.000000 3.962037 3.525042 2.555465 3.666452 4.405732 3.724076 0.995837 10.352487 7.638143 3.491548 6.392158 2.002251 2.603687 2.762682 3.247848 2.502590 8.549889 8.137525 9.991356 9.665805 2.410024 4.191314 5.453415 3.390931 4.172371 3.589409 3.010333 8.417806 8.499076 7.982130 7.792258 10.724295 10.262823 9.961470 10.187106 0.000000 5.330023 5.612169 4.403600 4.100740 5.385773 5.269478 2.918917 10.370734 7.508210 3.425820 6.164615 3.386780 2.783796 4.546608 4.384099 2.189709 8.413388 8.252269 9.783589 9.669922 1.095425 3.885124 5.346142 2.194590 3.437602 3.788471 2.570089 8.061390 8.635848 8.410353 7.850258 10.547162 9.814161 9.718610 10.355803 2.372259 0.000000 4.523487 6.243161 4.384918 7.589465 6.867276 7.911109 6.263794 5.105991 2.705227 2.521132 2.161396 5.580467 4.784958 5.042012 6.899205 3.885510 4.121155 2.657294 5.117197 4.097337 4.780647 2.169328 1.100451 4.607882 3.483619 4.459150 5.671194 4.527533 4.435723 2.885646 2.078074 6.107137 5.295727 4.328282 4.592541 5.732592 5.842138 0.000000 6.774775 7.187058 5.366056 6.596478 7.607939 7.494659 4.843220 9.130959 6.329506 3.929816 4.989301 5.395796 4.739552 6.077464 6.679752 3.436979 6.874868 7.434383 8.265620 8.732996 2.185085 3.439784 4.708632 1.095247 2.174387 5.546279 4.843797 6.276449 7.115620 7.678605 7.326483 8.868092 8.292175 8.779762 9.596349 3.944229 2.533282 5.595680 0.000000 6.622034 7.506672 5.321652 7.924331 8.276996 8.568804 6.036648 6.609611 3.862342 3.423490 2.585133 6.179038 5.396201 6.305511 7.660591 3.876631 4.338196 5.098393 5.726928 6.310885 3.446409 2.178183 2.766786 2.191502 1.092987 5.820654 5.890878 3.778998 4.656467 5.418390 5.180461 6.351808 5.804589 6.403530 7.230241 5.115627 4.368062 3.844410 2.541997 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15F6N3O2</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="2.090155"
                                 y3="-2.15135"
                                 z3="-0.217288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.49156"
                                 y3="-2.005596"
                                 z3="1.548091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.557711"
                                 y3="-0.838062"
                                 z3="1.55877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.283006"
                                 y3="0.72143"
                                 z3="-1.166366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.638969"
                                 y3="-1.44348"
                                 z3="-1.37629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="5.645377"
                                 y3="-0.719768"
                                 z3="0.524088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.571989"
                                 y3="0.964156"
                                 z3="1.134001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.161176"
                                 y3="-1.359978"
                                 z3="0.034413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.659339"
                                 y3="0.043021"
                                 z3="-0.042151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.021319"
                                 y3="0.557193"
                                 z3="-0.677845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.506644"
                                 y3="0.766117"
                                 z3="0.075632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.310173"
                                 y3="-0.000356"
                                 z3="0.086289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.440014"
                                 y3="0.572162"
                                 z3="-1.084192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.623067"
                                 y3="-1.259997"
                                 z3="0.731385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.723877"
                                 y3="-0.366141"
                                 z3="-0.461472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.179051"
                                 y3="1.276835"
                                 z3="-0.607308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.764411"
                                 y3="0.526165"
                                 z3="0.814805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.703522"
                                 y3="-1.3923"
                                 z3="-0.415649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.117179"
                                 y3="0.100129"
                                 z3="0.224508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.116521"
                                 y3="-1.758802"
                                 z3="-0.916933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.226607"
                                 y3="2.608856"
                                 z3="-0.119531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.144405"
                                 y3="1.140485"
                                 z3="-0.237766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.337238"
                                 y3="0.297371"
                                 z3="-0.338832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.020455"
                                 y3="3.205591"
                                 z3="0.332678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.174321"
                                 y3="2.470322"
                                 z3="0.283379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.159758"
                                 y3="-0.245862"
                                 z3="-1.766414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.078187"
                                 y3="1.288972"
                                 z3="-1.627202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.681503"
                                 y3="1.623778"
                                 z3="0.877598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.661586"
                                 y3="0.10684"
                                 z3="1.838905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.419971"
                                 y3="-2.022976"
                                 z3="0.455067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.982969"
                                 y3="-1.584609"
                                 z3="-1.23087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.939191"
                                 y3="0.33686"
                                 z3="0.918583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.290758"
                                 y3="0.610419"
                                 z3="-0.747348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.297706"
                                 y3="-1.27158"
                                 z3="-1.899478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.211171"
                                 y3="-2.851139"
                                 z3="-1.026471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.720294"
                                 y3="1.428808"
                                 z3="1.358508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.162445"
                                 y3="3.17768"
                                 z3="-0.144112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.160554"
                                 y3="-0.703177"
                                 z3="-0.761535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.024123"
                                 y3="4.233691"
                                 z3="0.710251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.128135"
                                 y3="2.884066"
                                 z3="0.620537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H15F6N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.1591191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15F6N3O2/c15-13(16,17)12(24,14(18,19)20)8-10-2-1-3-11(22-10)9-21-23-4-6-25-7-5-23/h1-3,9,24H,4-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,25,17,18,19,20,13,23,16,22,12,14,15,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(6,7)(13,14)(15,16,17,18,19,20)/CRV:1.3,2.3,3.3,9.3,10.3,11.3,21.2,22.2/rA:40FFFFFFOONN2N2CCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s7;s12;s1s2s3s12;s4s5s6s12;s10s13;s9;s9;s8s17;s8s18;s16;s10;s11s22;s21;s22s24;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s7;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4967879 0.0790327 0.0733359</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= 16290 NPrTT= 84825 LenC2= 12510 LenP2D= 38917.</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= 280 RedAO= T EigKep= 1.04D-03 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">-1454.17520245826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.12952540226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045677056001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53105149755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401526095293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.53564018686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004588689314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.57096918460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035328997736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.57984793223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008878747633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58032247598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474543746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58036191150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039435527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58036719457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005283067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030236939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064825187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030248613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030278825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030305420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030311630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030312542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030312562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030312573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.58030312565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000089</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">-1454.58030313</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.448240532038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.063148482895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.839985789420e+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">Keep J ints in memory in canonical form, NReq=785189000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257650 IEndB=      257650 NGot=   939524096 MDV=   165428977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428977 LenY=   165350136</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523412 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="9">Keep J ints in memory in canonical form, NReq=784943440.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.71D+02 2.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.68D+02 3.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.01D+00 7.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.43D-04 1.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.55D-07 2.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.14D-11 4.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.67D-15 6.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 593 with 123 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 208.85 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">321.265 31.503 180.639 -11.047 15.778 124.660</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">563.759 68.584 335.003 -30.559 43.165 220.731</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">PT3889.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T19:46:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-24.31928 -24.31870 -24.31698 -24.31698 -24.31683 -24.31421 -18.80847 -18.78149 -14.07073 -14.05048 -14.00910 -10.17089 -10.16614 -10.04298 -9.96707 -9.96578 -9.96183 -9.96096 -9.95592 -9.94962 -9.93795 -9.93791 -9.93660 -9.93069 -9.92476 -1.20954 -1.20342 -1.13053 -1.12915 -1.12683 -1.12476 -0.99039 -0.96311 -0.94290 -0.88274 -0.79730 -0.77670 -0.74508 -0.73107 -0.72961 -0.67601 -0.66116 -0.65106 -0.61949 -0.60443 -0.59937 -0.57011 -0.55899 -0.55464 -0.54270 -0.53382 -0.52699 -0.51760 -0.51643 -0.49708 -0.48860 -0.47373 -0.45751 -0.45205 -0.44812 -0.44701 -0.44472 -0.42200 -0.41604 -0.41017 -0.40767 -0.40554 -0.40066 -0.39952 -0.39388 -0.38855 -0.38195 -0.37860 -0.37480 -0.37385 -0.37033 -0.36800 -0.36265 -0.35952 -0.35788 -0.35347 -0.35189 -0.34896 -0.34115 -0.33739 -0.33095 -0.32559 -0.28154 -0.27813 -0.27276 -0.25852 -0.24019 -0.22738 -0.21965 -0.19285</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.09286 -0.07444 -0.02431 -0.01845 0.00584 0.02603 0.02742 0.03387 0.03633 0.05049 0.06318 0.07036 0.07897 0.08059 0.08680 0.08938 0.09574 0.10380 0.10691 0.11848 0.12066 0.12248 0.12735 0.13047 0.13475 0.14565 0.14910 0.15615 0.16412 0.17051 0.17157 0.17484 0.17933 0.18790 0.19215 0.19332 0.19603 0.20728 0.20941 0.21813 0.22432 0.24519 0.25346 0.25604 0.26499 0.27104 0.27540 0.28273 0.29508 0.29944 0.30661 0.30758 0.31384 0.32071 0.32289 0.32971 0.33493 0.33814 0.34290 0.34550 0.35057 0.35650 0.36458 0.36983 0.37424 0.37801 0.38576 0.38980 0.39797 0.41435 0.41846 0.43170 0.43958 0.45446 0.46226 0.46504 0.47873 0.49318 0.50086 0.51886 0.53173 0.53723 0.56602 0.56961 0.58357 0.58953 0.60195 0.61054 0.62400 0.64152 0.65316 0.67445 0.68267 0.69780 0.71646 0.72562 0.74488 0.75100 0.76542 0.77541 0.78645 0.80398 0.81250 0.82574 0.82938 0.86066 0.86307 0.87172 0.88351 0.89586 0.89835 0.90857 0.91521 0.93162 0.93918 0.95082 0.95895 0.96232 0.96844 0.97462 0.99105 1.00587 1.01525 1.01894 1.04862 1.05132 1.06360 1.06955 1.07969 1.08539 1.09712 1.10318 1.10615 1.12106 1.13765 1.14257 1.15307 1.15490 1.16897 1.17875 1.19148 1.20654 1.21825 1.24790 1.26347 1.28974 1.34201 1.41162 1.44405 1.45553 1.49309 1.56614 1.66857 1.73717 1.84869 1.85323 1.91591 1.93516 2.13823 2.16762 22.22568 22.34638 22.36428 22.44151 22.47616 22.49856 22.51651 22.54752 22.56948 22.61804 22.62201 22.65465 22.67247 22.73376 31.40132 31.53054 31.56702 41.49837 41.51798 52.91218 52.91972 52.95223 52.95955 53.02408 53.05017</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">F F F F F F O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.141133 -0.135115 -0.153770 -0.148695 -0.151368 -0.121480 -0.408068 -0.245873 -0.111399 -0.031893 0.010144 0.030228 -0.608789 0.380775 0.378770 0.146825 -0.338989 -0.342873 -0.301213 -0.312502 -0.400730 0.103668 -0.371473 -0.182014 -0.297837 0.289569 0.264212 0.239372 0.226910 0.240604 0.225221 0.225102 0.200986 0.199018 0.229016 0.381638 0.280326 0.239047 0.240811 0.272970</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F F F F F F O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.141133 -0.135115 -0.153770 -0.148695 -0.151368 -0.121480 -0.026429 -0.245873 -0.111399 -0.031893 0.010144 0.030228 -0.055008 0.380775 0.378770 0.146825 0.127293 0.122952 0.124875 0.115531 -0.120404 0.103668 -0.132427 0.058798 -0.024867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.37158495e+00 1.29888936e+00 -4.10231870e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.21265370e+02 3.15025426e+01 1.80638627e+02 -1.10465694e+01 1.57779749e+01 1.24659903e+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">-11.0837 -4.4706 -1.9270 -0.0004 -0.0004 0.0006 16.4796 17.9833 34.1926</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">15.3514 17.6690 34.0398 45.4390 51.5672 59.5758 63.9171 91.4769 113.6160 134.8281 152.3075 189.8236 197.3380 209.7279 219.3441 230.0578 244.8186 259.6927 278.2768 292.2900 300.1636 310.8940 319.8439 338.7176 359.6022 377.2340 383.1564 404.2808 439.5241 459.4248 460.4124 461.1788 463.8550 489.2073 514.7773 533.5867 568.0540 579.8261 590.2435 614.9895 642.9035 661.7267 702.2068 740.0301 757.4795 803.9414 811.3013 813.8184 836.7750 850.9607 892.3285 894.6172 916.8782 922.9203 949.2682 950.8448 972.0883 998.1039 1001.2042 1004.3441 1014.7590 1033.2340 1052.7140 1062.3594 1071.3903 1078.8246 1079.7701 1096.3293 1097.7034 1136.4226 1143.3170 1149.2850 1168.4176 1177.3201 1192.0977 1232.3544 1252.0126 1259.5590 1271.9638 1278.0043 1291.6867 1308.3632 1323.1543 1335.2046 1349.9339 1355.5106 1360.3816 1370.1438 1376.6033 1408.0114 1448.4242 1449.4103 1451.8605 1453.0488 1456.8119 1461.6426 1553.4902 1561.4775 1579.8047 2946.0060 2950.4544 2958.7621 2964.0545 3043.5650 3050.2931 3074.5158 3082.8785 3089.6148 3094.3037 3113.2913 3133.8215 3153.4809 3177.3378 3475.2538</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">9.4330 11.2461 3.2496 12.1077 6.2097 6.4571 8.6475 5.9290 4.9707 9.3310 11.5865 6.9461 5.6799 2.2789 5.0216 3.3505 4.5977 9.5019 8.8582 6.9286 5.8739 4.9275 8.6398 2.2749 1.5924 2.2641 2.2849 8.6084 4.2816 4.2661 13.2244 3.9706 9.2317 14.0449 4.5791 7.7301 6.9885 4.1041 3.4021 9.5549 4.5566 7.6437 5.5085 3.9683 2.3868 3.9529 2.5036 2.4309 1.7716 3.3766 2.1631 2.1858 2.3215 1.4125 3.2577 5.7695 3.7554 3.0062 1.3522 4.8576 2.4775 9.9458 1.8942 7.3446 5.2015 2.4335 4.0106 2.2581 5.1179 2.9223 2.3958 4.1468 1.1631 2.7186 1.0707 2.0652 1.7360 1.4388 1.9710 1.4022 1.4987 1.5977 2.0070 1.3508 1.4020 1.5150 1.7626 2.2892 1.2917 2.8024 1.8189 1.0958 1.0988 1.3432 1.1073 1.1113 5.5169 6.0950 6.1529 1.0681 1.0699 1.0658 1.0660 1.0593 1.0949 1.0879 1.0933 1.0962 1.0977 1.1034 1.0883 1.0942 1.0975 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0013 0.0021 0.0022 0.0147 0.0097 0.0135 0.0208 0.0292 0.0378 0.0999 0.1584 0.1475 0.1303 0.0591 0.1423 0.1045 0.1624 0.3776 0.4042 0.3488 0.3118 0.2806 0.5207 0.1538 0.1213 0.1898 0.1976 0.8290 0.4873 0.5305 1.6517 0.4976 1.1703 1.9804 0.7149 1.2967 1.3287 0.8129 0.6983 2.1292 1.1096 1.9720 1.6004 1.2804 0.8069 1.5053 0.9709 0.9486 0.7309 1.4406 1.0148 1.0307 1.1498 0.7089 1.7296 3.0733 2.0908 1.7645 0.7986 2.8869 1.5031 6.2559 1.2368 4.8838 3.5178 1.6687 2.7550 1.5991 3.6334 2.2236 1.8452 3.2271 0.9355 2.2202 0.8965 1.8479 1.6033 1.3448 1.8788 1.3494 1.4732 1.6114 2.0702 1.4188 1.5053 1.6401 1.9218 2.5320 1.4422 3.2734 2.2482 1.3563 1.3646 1.6709 1.3846 1.3988 7.8444 8.7558 9.0477 5.4617 5.4876 5.4971 5.5178 5.7814 6.0024 6.0586 6.1219 6.1652 6.1926 6.3010 6.2969 6.4108 6.5282 7.5854</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.4351 0.3103 0.1042 0.4151 0.1917 0.7729 0.1370 0.9125 6.9316 0.6845 3.0440 1.7956 9.3865 7.4513 5.8656 3.6381 14.2345 0.9156 14.9591 1.6479 28.3068 12.3062 17.3257 57.4246 88.1133 17.0582 6.5927 23.7544 2.4531 2.8700 7.1191 5.3255 14.4871 0.9728 4.3078 5.5490 8.7186 12.1408 43.9547 20.0416 34.9401 9.3383 3.1041 0.9624 21.3005 5.4208 24.3838 6.2367 6.7436 33.3405 45.3133 37.0672 18.2223 3.4216 49.6303 78.7240 124.0333 23.7659 0.9021 35.3529 16.9419 43.8587 22.1871 272.3003 174.1461 43.7266 46.4293 68.9173 103.3276 80.0101 362.9084 201.5680 47.1572 1.1033 0.5576 16.2079 17.8637 35.7081 29.9525 3.3178 4.5972 16.2348 2.8822 14.8725 4.2069 82.8632 14.7273 4.9063 17.8629 74.7613 80.3555 2.9476 11.0250 4.4973 68.6124 8.5157 280.8693 192.6241 61.4459 38.0658 63.5154 31.3633 106.5872 2.3712 19.2024 30.2031 17.8147 26.8894 38.0135 0.8703 5.3998 7.9041 5.7792 116.9934</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">9 9 9 9 9 9 8 8 7 7 7 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</array>
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         </module>
      </module>
   </module>
</module>
