<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-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="-0.10206"
                        y3="-2.35525"
                        z3="0.18247"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.10381"
                        y3="2.35424"
                        z3="0.18339"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.6256"
                        y3="2.36559"
                        z3="-0.05201"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.62733"
                        y3="-2.36449"
                        z3="-0.05294"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.98573"
                        y3="0.00107"
                        z3="-0.16871"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.49705"
                        y3="-0.00102"
                        z3="0.46696"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.03355"
                        y3="-0.00352"
                        z3="1.01724"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.74721"
                        y3="0.00477"
                        z3="-1.13588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14545"
                        y3="-0.00052"
                        z3="0.19386"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.56752"
                        y3="-1.21278"
                        z3="0.12414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.56664"
                        y3="1.21229"
                        z3="0.12461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.96415"
                        y3="1.21627"
                        z3="0.00567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.96504"
                        y3="-1.21568"
                        z3="0.00519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.66395"
                        y3="0.00056"
                        z3="-0.05458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.33117"
                        y3="-0.00122"
                        z3="-0.73147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.74809"
                        y3="-0.00015"
                        z3="-0.1578"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1213"
                        y3="0.90747"
                        z3="-1.3229"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12267"
                        y3="-0.91117"
                        z3="-1.32152"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.71634"
                        y3="0.0057"
                        z3="-0.85083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.57544"
                        y3="0.00792"
                        z3="-2.12261"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="C8H4F5NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.0831159999999</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/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/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-3181.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=000262900.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">000262900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">10 11 12 13 14 9 15 16 16 19 20 10 11 13 12 14 14 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3255 1.3255 1.3273 1.3273 1.3267 1.3789 1.4601 1.2092 1.3982 1.0102 1.0016 1.4081 1.4081 1.4026 1.4026 1.404 1.404 1.5286 1.1043 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">9 16 16 19 6 6 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 6 6 6 16 16 17 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">15 19 20 20 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 16 17 18 17 18 18 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">113.4153 119.2198 124.5156 116.2645 120.3843 120.3803 118.883 118.9521 120.3499 120.6962 118.9507 120.3507 120.6968 120.1776 119.9674 119.8549 120.1772 119.9673 119.8555 119.9956 119.9959 120.0085 102.7966 109.3225 109.3165 112.1202 112.091 110.8531 120.7356 125.6963 113.5681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">15 15 9 9 9 19 19 20 20 6 6 11 11 6 6 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 6 6 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 9 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">10 11 16 17 18 7 15 7 15 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 7 8 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-93.4393 93.4519 -179.9377 -60.6738 60.835 0.014 179.9917 179.9859 -0.0363 7.1226 -172.391 -179.6664 0.8199 -7.1227 172.391 179.6661 -0.8202 0.1548 -179.9463 179.6617 -0.4395 -0.1546 179.9469 -179.6614 0.44 0.02 -179.9445 179.9188 -0.0458 -0.02 179.9446 -179.9191 0.0455 -0.2429 179.7806 -117.5394 62.4842 117.0328 -62.9436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 5460 NPrTT= 29268 LenC2= 4760 LenP2D= 16157.</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= 168 RedAO= T EigKep= 1.35D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 4 out of a maximum of 100</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="54">0.00387 0.00896 0.00914 0.01716 0.01716 0.01971 0.01986 0.02014 0.02014 0.02031 0.02035 0.02041 0.02044 0.02046 0.02066 0.06465 0.07378 0.11302 0.13707 0.15926 0.16123 0.19503 0.23086 0.24864 0.24978 0.24994 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25493 0.25909 0.30708 0.33192 0.33206 0.37852 0.40523 0.41427 0.41903 0.44475 0.45013 0.45195 0.45824 0.45897 0.47447 0.48536 0.51187 0.60144 0.60215 0.60564 0.60578 0.97636</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.58165959D-06.</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">0.00235164 0.00000453 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000318 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.62524 2.62526 2.62390 2.62389 2.62166 2.63834 2.78659 2.37171 2.62337 1.92760 1.92621 2.67624 2.67624 2.66112 2.66112 2.66208 2.66208 2.91908 2.09515 2.09515 2.00085 2.05891 2.14908 2.07520 2.11093 2.11085 2.05706 2.08273 2.08291 2.11755 2.08272 2.08291 2.11755 2.10113 2.09145 2.09060 2.10113 2.09145 2.09061 2.09515 2.09515 2.09287 1.87716 1.91797 1.91798 1.92025 1.91980 1.91050 2.14994 2.16683 1.96642 -1.62132 1.62240 3.14155 -1.05146 1.05191 -0.00116 3.14086 3.13993 -0.00123 0.11792 -3.02576 -3.12274 0.01677 -0.11793 3.02575 3.12273 -0.01678 -0.00519 3.13273 3.13849 -0.00677 0.00519 -3.13271 -3.13848 0.00680 0.00311 -3.13420 3.14104 0.00373 -0.00311 3.13420 -3.14105 -0.00374 -0.00589 3.13528 -2.09461 1.04655 2.08260 -1.05943</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00026 0.00026 -0.00033 -0.00033 -0.00040 -0.00067 0.00014 0.00007 -0.00023 -0.00015 -0.00003 0.00009 0.00009 -0.00014 -0.00014 0.00004 0.00004 -0.00050 -0.00002 -0.00001 0.00004 -0.00009 0.00015 -0.00006 0.00015 0.00014 -0.00030 -0.00013 -0.00006 0.00019 -0.00013 -0.00006 0.00019 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 0.00003 0.00003 -0.00006 -0.00040 0.00017 0.00017 0.00005 0.00006 -0.00005 0.00010 -0.00028 0.00018 -0.00001 0.00002 0.00000 -0.00008 0.00007 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">0.00024 0.00024 0.00015 0.00015 0.00015 -0.00006 -0.00020 0.00010 -0.00006 -0.00007 -0.00010 -0.00003 -0.00003 -0.00011 -0.00011 -0.00008 -0.00008 0.00004 0.00000 0.00000 -0.00008 0.00010 -0.00007 -0.00003 0.00012 0.00012 -0.00026 -0.00011 -0.00005 0.00016 -0.00011 -0.00005 0.00016 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00019 -0.00019 0.00016 0.00015 0.00006 -0.00024 -0.00019 0.00042 -0.00005 0.00007 -0.00003 0.00006 -0.00011 -0.00003 0.00003 -0.00005 0.00001 -0.00003 0.00014 -0.00013 0.00004 0.00003 -0.00014 0.00013 -0.00004 0.00004 0.00013 -0.00013 -0.00004 -0.00004 -0.00013 0.00013 0.00004 0.00006 -0.00012 0.00015 -0.00004 -0.00006 0.00012 -0.00015 0.00004 -0.00003 -0.00010 0.00010 0.00004 -0.00017 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">0.00062 0.00063 -0.00044 -0.00044 -0.00054 -0.00140 0.00038 0.00018 -0.00053 -0.00034 -0.00007 0.00025 0.00024 -0.00033 -0.00033 0.00008 0.00009 -0.00167 -0.00005 -0.00003 0.00022 -0.00055 0.00094 -0.00038 0.00067 0.00064 -0.00133 -0.00059 -0.00029 0.00088 -0.00059 -0.00029 0.00088 -0.00031 0.00037 -0.00006 -0.00031 0.00037 -0.00006 0.00015 0.00015 -0.00031 -0.00176 0.00095 0.00097 -0.00006 0.00002 -0.00013 0.00040 -0.00128 0.00088 0.00013 0.00053 -0.00033 -0.00091 0.00014 0.00211 -0.00263 0.00246 -0.00227 0.00105 0.00019 0.00077 -0.00009 -0.00105 -0.00020 -0.00078 0.00008 -0.00010 -0.00075 0.00076 0.00011 0.00010 0.00077 -0.00075 -0.00008 -0.00046 0.00078 -0.00112 0.00012 0.00046 -0.00078 0.00111 -0.00013 -0.00339 0.00140 -0.00344 0.00134 -0.00326 0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">0.00086 0.00087 -0.00028 -0.00029 -0.00039 -0.00146 0.00018 0.00028 -0.00058 -0.00040 -0.00016 0.00022 0.00021 -0.00044 -0.00043 0.00001 0.00001 -0.00163 -0.00005 -0.00003 0.00015 -0.00046 0.00087 -0.00041 0.00079 0.00076 -0.00159 -0.00071 -0.00034 0.00105 -0.00070 -0.00034 0.00105 -0.00033 0.00040 -0.00007 -0.00033 0.00040 -0.00007 0.00018 0.00019 -0.00037 -0.00175 0.00075 0.00078 0.00010 0.00018 -0.00007 0.00016 -0.00147 0.00130 0.00008 0.00061 -0.00035 -0.00085 0.00003 0.00207 -0.00260 0.00241 -0.00226 0.00102 0.00033 0.00064 -0.00005 -0.00103 -0.00034 -0.00065 0.00003 -0.00006 -0.00062 0.00063 0.00007 0.00006 0.00064 -0.00062 -0.00004 -0.00039 0.00066 -0.00097 0.00008 0.00040 -0.00066 0.00096 -0.00009 -0.00342 0.00130 -0.00334 0.00138 -0.00343 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.62611 2.62613 2.62361 2.62360 2.62126 2.63687 2.78677 2.37199 2.62278 1.92719 1.92605 2.67645 2.67645 2.66068 2.66068 2.66209 2.66209 2.91745 2.09510 2.09512 2.00100 2.05845 2.14994 2.07479 2.11172 2.11161 2.05547 2.08202 2.08257 2.11859 2.08202 2.08256 2.11860 2.10079 2.09185 2.09054 2.10079 2.09184 2.09054 2.09533 2.09534 2.09250 1.87541 1.91872 1.91875 1.92035 1.91998 1.91042 2.15010 2.16535 1.96772 -1.62124 1.62301 3.14120 -1.05231 1.05194 0.00092 3.13826 -3.14085 -0.00350 0.11895 -3.02542 -3.12209 0.01672 -0.11895 3.02541 3.12208 -0.01675 -0.00525 3.13211 3.13912 -0.00671 0.00525 -3.13207 -3.13910 0.00676 0.00272 -3.13354 3.14006 0.00381 -0.00271 3.13354 -3.14009 -0.00383 -0.00931 3.13658 -2.09795 1.04793 2.07917 -1.05814</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">0.000674 0.000151 0.009139 0.002351</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">-3.548235e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">10 11 12 13 14 9 15 16 16 19 20 10 11 13 12 14 14 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3892 1.3892 1.3885 1.3885 1.3873 1.3961 1.4746 1.2551 1.3882 1.02 1.0193 1.4162 1.4162 1.4082 1.4082 1.4087 1.4087 1.5447 1.1087 1.1087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">9 16 16 19 6 6 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 6 6 6 16 16 17 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">15 19 20 20 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 16 17 18 17 18 18 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">114.6403 117.9669 123.1331 118.8999 120.9476 120.9429 117.8608 119.3315 119.3419 121.3265 119.3313 119.3418 121.3268 120.3858 119.8313 119.7826 120.3857 119.8311 119.7829 120.0432 120.0435 119.9129 107.5533 109.8916 109.8919 110.0221 109.9966 109.4633 123.1825 124.1501 112.6674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">15 15 9 9 9 19 19 20 20 6 6 11 11 6 6 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 6 6 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">9 9 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">10 11 16 17 18 7 15 7 15 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 7 8 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-92.895 92.9566 179.9975 -60.2442 60.2698 -0.0663 179.9581 -180.095 -0.0707 6.7566 -173.3631 -178.9196 0.9607 -6.7566 173.3626 178.9193 -0.9614 -0.2974 179.4922 179.8223 -0.3881 0.2975 -179.4912 -179.8218 0.3895 0.1783 -179.5762 179.9681 0.2136 -0.178 179.5764 -179.9688 -0.2144 -0.3372 179.6382 -120.0125 59.9629 119.3239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-0.102063"
                                 y3="-2.355251"
                                 z3="0.182472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.103812"
                                 y3="2.354237"
                                 z3="0.183385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.625595"
                                 y3="2.36559"
                                 z3="-0.05201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.62733"
                                 y3="-2.364485"
                                 z3="-0.052943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.985725"
                                 y3="0.001074"
                                 z3="-0.168706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.497047"
                                 y3="-0.00102"
                                 z3="0.466957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.033554"
                                 y3="-0.003518"
                                 z3="1.017244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.747207"
                                 y3="0.004768"
                                 z3="-1.135878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.145448"
                                 y3="-0.00052"
                                 z3="0.193862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.56752"
                                 y3="-1.212779"
                                 z3="0.12414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.566637"
                                 y3="1.212292"
                                 z3="0.124612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.964146"
                                 y3="1.216274"
                                 z3="0.005673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.965038"
                                 y3="-1.215678"
                                 z3="0.005193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.663946"
                                 y3="0.000564"
                                 z3="-0.054576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.331166"
                                 y3="-0.001221"
                                 z3="-0.731473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.748087"
                                 y3="-0.000146"
                                 z3="-0.157801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.1213"
                                 y3="0.907474"
                                 z3="-1.322897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.12267"
                                 y3="-0.911171"
                                 z3="-1.321519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.716343"
                                 y3="0.005698"
                                 z3="-0.850831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.57544"
                                 y3="0.007918"
                                 z3="-2.122606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H4F5NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.0831159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9162899 0.2949664 0.2347207</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.07467 -0.06858 -0.04672 -0.03302 0.01407 0.03165 0.04344 0.06839 0.08262 0.09572 0.10370 0.12296 0.13386 0.14393 0.16451 0.16918 0.20685 0.21935 0.22465 0.22685 0.23790 0.24249 0.25226 0.27006 0.28570 0.29114 0.30859 0.32612 0.33055 0.34316 0.34550 0.34739 0.36451 0.36817 0.36996 0.37027 0.37803 0.39410 0.41557 0.42947 0.46696 0.47380 0.48365 0.48569 0.50257 0.51131 0.53394 0.53928 0.54428 0.57885 0.62494 0.67186 0.68122 0.72673 0.74650 0.78991 0.79882 0.80496 0.81425 0.82123 0.82285 0.85202 0.86286 0.87066 0.90710 0.92678 0.92844 0.93853 0.94026 0.97115 0.97905 0.99780 1.02205 1.04380 1.05038 1.05494 1.08631 1.09394 1.10027 1.12686 1.13648 1.15405 1.29249 1.31302 1.40530 1.63485 1.70729 1.83334 1.88603 1.90058 1.98163 2.00704 22.14688 22.39358 22.44728 22.45850 22.54606 22.55802 22.56372 22.69863 31.42663 41.51731 41.53606 52.91373 52.93684 52.94894 52.97755 52.99511</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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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">9   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">10  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">11  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">12  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">13  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">14  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">15  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">16  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">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13093 0.86133 1.02768 0.90680 1.34926 1.19516 1.39826 0.43059 0.33949 0.48262 1.13093 0.86133 1.02768 0.90680 1.34904 1.19539 1.39826 0.43048 0.33962 0.48262 1.13094 0.86132 1.02789 0.90888 1.35328 1.18599 1.40134 0.43193 0.34257 0.48443 1.13094 0.86132 1.02789 0.90888 1.35307 1.18620 1.40133 0.43182 0.34269 0.48442 1.13094 0.86132 1.02811 0.90934 1.10539 1.43585 1.39896 0.29770 0.47419 0.48279 1.13232 0.85935 0.94481 0.92536 0.96450 1.38736 1.08749 0.15348 0.44568 0.31945 1.13246 0.85922 0.97763 0.82557 1.29899 1.01827 1.08948 0.41486 0.35456 0.20128 1.15913 0.83131 0.82703 0.71522 0.97787 1.19351 0.97782 0.21260 0.56193 0.17051 1.17424 0.81406 0.75708 0.31680 0.80000 0.93023 0.87204 -0.03790 0.08592 0.22807 1.17427 0.81402 0.77074 0.26564 0.89369 0.78236 0.89666 0.00740 0.04463 0.19536 1.17427 0.81402 0.77074 0.26569 0.89353 0.78252 0.89665 0.00735 0.04462 0.19540 1.17423 0.81409 0.76858 0.26547 0.89741 0.77352 0.91255 0.05686 0.02277 0.20894 1.17423 0.81409 0.76858 0.26548 0.89726 0.77368 0.91254 0.05685 0.02278 0.20894 1.17424 0.81411 0.76897 0.26897 0.71574 0.95692 0.90812 0.02005 0.06867 0.20496 1.17436 0.81409 0.74758 0.66112 0.83933 0.98145 0.79224 0.08709 0.18569 0.10016 1.17452 0.81418 0.79523 0.20680 0.89292 0.74245 0.86501 0.11167 0.14924 0.04486 0.51115 0.24271 0.51112 0.24248 0.49181 0.16508 0.50242 0.18844</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2015 0.0119 -5.2073</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6535</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8250 -96.2746 -83.6130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0638 20.3195 -0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0792 -8.3704 4.2912 -0.0638 20.3195 -0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.5404 -0.0469 -3.5446 0.6638 0.3300 -72.5762 4.4588 0.0535 3.2730 0.0475</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3139.5867 -1001.2827 -188.9810 -1.6638 294.9342 0.2684 0.1116 -4.9500 -0.0072 -816.7946 -590.3196 -186.2056 -0.2952 -24.1493 -0.2149</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="-0.091007"
                                 y3="-2.421018"
                                 z3="0.207931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.092201"
                                 y3="2.420703"
                                 z3="0.207443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.68332"
                                 y3="2.420883"
                                 z3="-0.089123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.684506"
                                 y3="-2.419891"
                                 z3="-0.088666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.072294"
                                 y3="0.000823"
                                 z3="-0.232118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499402"
                                 y3="-0.000417"
                                 z3="0.524154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.166158"
                                 y3="-0.007142"
                                 z3="1.054111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.761192"
                                 y3="0.005479"
                                 z3="-1.194277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.133344"
                                 y3="-0.000168"
                                 z3="0.235862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.592299"
                                 y3="-1.213037"
                                 z3="0.146269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.591705"
                                 y3="1.213039"
                                 z3="0.146028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.991576"
                                 y3="1.219776"
                                 z3="-0.006777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.992172"
                                 y3="-1.219112"
                                 z3="-0.006549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.693236"
                                 y3="0.000497"
                                 z3="-0.080925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.37771"
                                 y3="-0.001448"
                                 z3="-0.660337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.838229"
                                 y3="-0.001653"
                                 z3="-0.157332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.187052"
                                 y3="0.903319"
                                 z3="-1.272117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.18681"
                                 y3="-0.907099"
                                 z3="-1.270728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.752194"
                                 y3="0.005215"
                                 z3="-0.952621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.49401"
                                 y3="0.01135"
                                 z3="-2.177929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H4F5NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.0831159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.841720 0.000000 5.588303 2.791320 0.000000 2.791316 5.588303 4.840774 0.000000 4.836531 4.836532 2.793990 2.793993 0.000000 2.818312 2.818216 4.871752 4.871806 5.622788 0.000000 4.811410 4.817510 7.356469 7.352475 8.338257 2.718912 0.000000 5.446531 5.440368 7.904195 7.908427 8.885733 3.686776 2.325828 0.000000 2.421381 2.421387 3.728364 3.728359 4.231595 1.396148 4.114993 4.843791 0.000000 1.389218 3.698154 4.199184 2.426731 3.704996 2.447133 4.992121 5.651700 1.416205 0.000000 3.698147 1.389227 2.426733 4.199176 3.704991 2.447077 4.995069 5.648728 1.416205 2.426075 0.000000 4.199837 2.414589 1.388506 3.705946 2.421985 3.735999 6.367770 6.963085 2.462198 2.810689 1.408202 0.000000 2.414584 4.199839 3.705950 1.388503 2.421989 3.736035 6.365446 6.965504 2.462195 1.408203 2.810684 2.438888 0.000000 3.701241 3.701245 2.420420 2.420416 1.387321 4.236076 6.952673 7.537114 2.844277 2.436846 2.436842 1.408711 1.408711 0.000000 3.440526 3.441425 5.639858 5.639300 6.464203 1.474600 2.477481 2.442566 2.416682 3.307494 3.307964 4.583578 4.583232 5.103941 0.000000 4.475311 4.475890 6.957293 6.956914 7.910877 2.436090 1.255054 1.388225 3.725691 4.603173 4.603457 5.958287 5.958063 6.531912 1.544710 0.000000 4.199424 2.979925 5.236698 6.014679 6.409018 2.125134 3.187026 2.727338 2.703333 3.770355 3.135053 4.377461 4.855131 5.104042 1.108706 2.188174 0.000000 2.978384 4.200790 6.015797 5.235984 6.409323 2.125136 3.183177 2.732413 2.703528 3.134474 3.771250 4.855932 4.377145 5.104333 1.108703 2.187845 1.810418 0.000000 6.267577 6.262256 8.816971 8.820740 9.850874 4.501903 2.557857 1.020041 5.743170 6.553189 6.550643 7.895300 7.897420 8.490299 3.387125 2.072630 3.690380 3.693977 0.000000 5.567331 5.556159 7.853854 7.861745 8.784523 4.033493 3.248678 1.019309 4.984168 5.724645 5.719207 6.945288 6.949783 7.486925 2.604222 2.124390 2.634038 2.643810 1.756259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8734032 0.2842743 0.2261177</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= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 5460 NPrTT= 29268 LenC2= 4727 LenP2D= 16001.</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= 168 RedAO= T EigKep= 1.35D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20.</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">-1010.35130865321</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.68714130238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.664167350838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.22283867638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535697374006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51190735186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289068675476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51398919562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002081843757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51953763705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005548441431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51989185303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354215982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51995347724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061624210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51997279738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019320144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51997651190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003714521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51997745560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985448024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000122975360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985464261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985459345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985466300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985466670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985466696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985466703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.51985466704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1010.51985467</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007444524337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.656223506624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.502617420943e+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=103288904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105278 IEndB=      105278 NGot=   939524096 MDV=   838648513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648513 LenY=   838619848</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=  14196 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">-8.66127908e-01 4.66354277e-03 -2.04870748e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025445440 -0.048032347 0.002176564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025481068 0.048016440 0.002195264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026906819 0.045661336 -0.002404641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026939780 -0.045639353 -0.002422560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052066194 0.000020247 -0.004542277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231489 0.000009821 0.005308503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008610280 -0.000204284 0.068603137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005502797 -0.000014809 0.003722369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010031533 -0.000006034 0.002221919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021309100 0.041673853 -0.001681522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021334466 -0.041660302 -0.001694353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022207378 -0.036656542 0.001557712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022237560 0.036636540 0.001572812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044289631 -0.000015497 0.004041002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821892 -0.000040197 0.006375276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011786988 0.000206449 -0.068772300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002524644 0.000767621 -0.003588467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509734 -0.000753532 -0.003583248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006895407 -0.000023520 0.006993127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006844061 0.000054107 -0.016078318</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068772300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024025416</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54088383009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54092712292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043292829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54091585163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011271283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54094213009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026278457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54094489922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002769125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085030079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094598422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085042409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085039490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085047752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085048980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085049016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085049019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54085049019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1010.54085049</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006284582457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.610678731742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.480579065863e+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=103288904.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105278 IEndB=      105278 NGot=   939524096 MDV=   838648513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648513 LenY=   838619848</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=  14196 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">
                  <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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-24.326795 -24.325342 -24.325336 -24.323905 -24.323892 -18.826266 -18.755581 -14.044101 -10.051494 -10.049594 -10.049552 -10.046640 -10.046626 -10.030718 -10.025923 -9.995552 -1.168724 -1.162865 -1.157966 -1.151308 -1.148275 -1.010310 -0.968023 -0.856908 -0.851196 -0.749984 -0.744556 -0.695489 -0.626687 -0.623051 -0.567779 -0.556832 -0.548730 -0.529063 -0.517657 -0.506262 -0.503845 -0.487108 -0.484100 -0.480925 -0.451683 -0.448758 -0.443203 -0.428530 -0.411515 -0.406466 -0.387170 -0.383523 -0.383216 -0.372896 -0.369535 -0.359255 -0.353837 -0.350608 -0.320374 -0.270760 -0.260413 -0.259614 -0.249781 -0.224094 -0.090595 -0.085153 -0.083996 -0.043401 -0.006944 -0.004192 0.020624 0.050016 0.058763 0.074583 0.083903 0.095777 0.103566 0.127891 0.144448 0.147149 0.192019 0.208903 0.210352 0.214982 0.227569 0.229405 0.240359 0.265910 0.277466 0.289040 0.302683 0.314203 0.319117 0.324003 0.327642 0.338953 0.344528 0.351503 0.358752 0.367539 0.369842 0.384718 0.409524 0.432426 0.460093 0.467080 0.479066 0.483299 0.491379 0.502189 0.509003 0.510540 0.510764 0.564493 0.627381 0.666043 0.712680 0.732524 0.743124 0.780498 0.796552 0.806759 0.813987 0.815366 0.819764 0.846028 0.857991 0.861714 0.895999 0.912038 0.915210 0.941929 0.945027 0.971314 0.978152 0.993487 1.013494 1.026836 1.039698 1.053040 1.070894 1.076552 1.092573 1.122317 1.125154 1.143382 1.270569 1.311956 1.389818 1.633702 1.687509 1.806533 1.872387 1.891723 1.954880 1.979759 22.128454 22.382279 22.436115 22.447362 22.533141 22.542328 22.549764 22.682130 31.413247 41.509959 41.525719 52.896493 52.930125 52.944983 52.964964 52.979763</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">37.167445 37.167416 37.167506 37.167381 37.167428 29.116561 29.117482 22.046316 15.956055 15.955039 15.956798 15.955077 15.956675 15.958842 15.955180 15.957625 3.523335 3.591343 3.655134 3.746909 3.799805 2.518476 2.548905 1.780327 2.114976 2.004148 2.186325 1.829766 2.212935 2.075056 1.917427 1.580255 2.552996 2.701933 1.652441 2.773881 2.206573 2.345749 2.536207 1.667554 1.328018 1.869082 2.306052 2.443127 2.968000 3.049027 3.273715 3.294545 2.587624 3.268300 2.889880 1.853105 2.783156 2.340420 2.500996 2.319740 2.253890 2.123284 2.030096 2.368953 2.138725 2.115910 2.858570 2.141553 2.870849 2.383170 2.074458 2.200034 2.930732 3.208236 1.314822 1.601238 3.399013 1.256679 2.599492 1.728484 2.467959 1.805596 1.720788 1.357038 1.924372 1.512698 1.722496 1.354379 2.135162 1.326837 1.845603 2.021615 1.797546 2.890492 2.220597 2.144160 2.338606 2.169737 2.115240 1.524620 1.703467 1.995352 1.730372 2.401978 1.942915 2.185598 2.492898 1.921690 2.691488 2.464941 3.601656 3.419451 1.974795 2.105732 2.177743 2.731602 1.803904 2.644310 2.622010 2.819205 3.056260 3.095375 3.055493 2.876238 2.967368 3.186668 2.876102 3.007226 3.141875 3.233464 3.398545 2.883427 3.138514 3.029598 2.972045 3.051205 3.085943 3.122849 3.125330 2.630930 2.817495 3.274000 3.291389 3.136289 2.965778 3.242001 2.908787 3.409465 3.672952 5.108177 5.473071 6.224488 6.393450 6.429054 6.442014 6.497324 57.405317 57.409094 57.405026 57.405081 57.383700 57.394910 57.395435 57.383910 80.074438 105.845092 105.844119 135.440511 135.437054 135.435667 135.431390 135.428781</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.006284582457D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT500.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 03:05:23 2018</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F F F O O N C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.122128 -0.122141 -0.128575 -0.128570 -0.124584 -0.219809 -0.172323 -0.626936 0.059470 0.155231 0.155218 0.105569 0.105556 0.099246 -0.383111 0.203103 0.246137 0.246401 0.343109 0.309137</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="55">-18.82627 -18.75558 -14.04410 -10.05149 -10.04959 -10.04955 -10.04664 -10.04663 -10.03072 -10.02592 -9.99555 -1.16872 -1.16287 -1.15797 -1.15131 -1.14827 -1.01031 -0.96802 -0.85691 -0.85120 -0.74998 -0.74456 -0.69549 -0.62669 -0.62305 -0.56778 -0.55683 -0.54873 -0.52906 -0.51766 -0.50626 -0.50385 -0.48711 -0.48410 -0.48093 -0.45168 -0.44876 -0.44320 -0.42853 -0.41151 -0.40647 -0.38717 -0.38352 -0.38322 -0.37290 -0.36953 -0.35926 -0.35384 -0.35061 -0.32037 -0.27076 -0.26041 -0.25961 -0.24978 -0.22409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.09060 -0.08515 -0.08400 -0.04340 -0.00694 -0.00419 0.02062 0.05002 0.05876 0.07458 0.08390 0.09578 0.10357 0.12789 0.14445 0.14715 0.19202 0.20890 0.21035 0.21498 0.22757 0.22941 0.24036 0.26591 0.27747 0.28904 0.30268 0.31420 0.31912 0.32400 0.32764 0.33895 0.34453 0.35150 0.35875 0.36754 0.36984 0.38472 0.40952 0.43243 0.46009 0.46708 0.47907 0.48330 0.49138 0.50219 0.50900 0.51054 0.51076 0.56449 0.62738 0.66604 0.71268 0.73252 0.74312 0.78050 0.79655 0.80676 0.81399 0.81537 0.81976 0.84603 0.85799 0.86171 0.89600 0.91204 0.91521 0.94193 0.94503 0.97131 0.97815 0.99349 1.01349 1.02684 1.03970 1.05304 1.07089 1.07655 1.09257 1.12232 1.12515 1.14338 1.27057 1.31196 1.38982 1.63370 1.68751 1.80653 1.87239 1.89172 1.95488 1.97976 22.12845 22.38228 22.43611 22.44736 22.53314 22.54233 22.54976 22.68213 31.41325 41.50996 41.52572 52.89649 52.93012 52.94498 52.96496 52.97976</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-24.32680 -24.32534 -24.32534 -24.32391 -24.32389 -18.82627 -18.75558 -14.04410 -10.05149 -10.04959 -10.04955 -10.04664 -10.04663 -10.03072 -10.02592 -9.99555 -1.16872 -1.16287 -1.15797 -1.15131 -1.14827 -1.01031 -0.96802 -0.85691 -0.85120 -0.74998 -0.74456 -0.69549 -0.62669 -0.62305 -0.56778 -0.55683 -0.54873 -0.52906 -0.51766 -0.50626 -0.50385 -0.48711 -0.48410 -0.48093 -0.45168 -0.44876 -0.44320 -0.42853 -0.41151 -0.40647 -0.38717 -0.38352 -0.38322 -0.37290 -0.36953 -0.35926 -0.35384 -0.35061 -0.32037 -0.27076 -0.26041 -0.25961 -0.24978 -0.22409 -0.09060 -0.08515 -0.08400 -0.04340 -0.00694 -0.00419 0.02062 0.05002 0.05876 0.07458 0.08390 0.09578 0.10357 0.12789 0.14445 0.14715 0.19202 0.20890 0.21035 0.21498 0.22757 0.22941 0.24036 0.26591 0.27747 0.28904 0.30268 0.31420 0.31912 0.32400 0.32764 0.33895 0.34453 0.35150 0.35875 0.36754 0.36984 0.38472 0.40952 0.43243 0.46009 0.46708 0.47907 0.48330 0.49138 0.50219 0.50900 0.51054 0.51076 0.56449 0.62738 0.66604 0.71268 0.73252 0.74312 0.78050 0.79655 0.80676 0.81399 0.81537 0.81976 0.84603 0.85799 0.86171 0.89600 0.91204 0.91521 0.94193 0.94503 0.97131 0.97815 0.99349 1.01349 1.02684 1.03970 1.05304 1.07089 1.07655 1.09257 1.12232 1.12515 1.14338 1.27057 1.31196 1.38982 1.63370 1.68751 1.80653 1.87239 1.89172 1.95488 1.97976 22.12845 22.38228 22.43611 22.44736 22.53314 22.54233 22.54976 22.68213 31.41325 41.50996 41.52572 52.89649 52.93012 52.94498 52.96496 52.97976</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="168">1.13101 0.86127 1.03073 0.91653 1.34574 1.16508 1.40044 0.44323 0.35735 0.49194 1.13101 0.86127 1.03073 0.91652 1.34558 1.16523 1.40045 0.44317 0.35742 0.49195 1.13101 0.86127 1.03122 0.91801 1.34422 1.16288 1.40244 0.43999 0.36081 0.49242 1.13101 0.86127 1.03122 0.91801 1.34407 1.16302 1.40245 0.43992 0.36087 0.49242 1.13101 0.86127 1.03130 0.91850 1.07557 1.43485 1.39907 0.32118 0.47838 0.49056 1.13235 0.85934 0.94631 0.92797 0.94638 1.38764 1.08907 0.15554 0.44419 0.33126 1.13255 0.85915 0.98053 0.84928 1.29472 1.01832 1.05579 0.42673 0.36967 0.22285 1.15914 0.83133 0.82574 0.72228 0.98062 1.18997 0.97018 0.21445 0.54935 0.17027 1.17429 0.81408 0.75738 0.33090 0.79796 0.91969 0.86234 -0.03296 0.07056 0.22163 1.17437 0.81402 0.76834 0.32263 0.87979 0.76217 0.88772 -0.00383 0.03277 0.19999 1.17437 0.81402 0.76834 0.32270 0.87967 0.76226 0.88773 -0.00379 0.03277 0.20001 1.17433 0.81409 0.76635 0.31050 0.88457 0.75794 0.90043 0.04809 0.01911 0.20923 1.17433 0.81409 0.76635 0.31052 0.88447 0.75804 0.90043 0.04809 0.01911 0.20923 1.17433 0.81410 0.76661 0.31636 0.70071 0.94392 0.89661 0.01684 0.04441 0.20644 1.17439 0.81412 0.74534 0.66350 0.83210 0.97880 0.78747 0.08727 0.17313 0.11218 1.17458 0.81422 0.79437 0.22221 0.88364 0.73294 0.85382 0.12014 0.16340 0.02709 0.50937 0.24711 0.50933 0.24665 0.48536 0.16436 0.49264 0.18907</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F F F O O N C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.143315 -0.143348 -0.144270 -0.144259 -0.141686 -0.220063 -0.209597 -0.613327 0.084130 0.162044 0.161921 0.115348 0.115334 0.119661 -0.368288 0.213606 0.243524 0.244020 0.350275 0.318290</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">-9.90645402e-01 7.33840834e-03 -2.16927079e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5180 0.0187 -5.5137</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0615</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.4334 -98.2399 -83.8893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0974 22.5269 -0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7541 -9.0523 5.2982 -0.0974 22.5269 -0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.8322 -0.0155 -6.1607 -1.6005 0.4857 -81.8085 2.9236 0.1106 2.9229 0.0627</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3306.1473 -1050.0421 -195.1012 -2.5423 361.4510 -0.0207 0.3507 12.2670 0.1342 -850.9651 -612.5964 -195.5524 -0.2563 -19.5057 -0.5061</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">-1010.5408505</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.391E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.661E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7911067,-6.7301911,3.9390844,-0.0724029,16.748236,-0.0052506</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H4F5N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9906454 0.0073384 -2.1692708</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="-0.0910073"
                        y3="-2.42101751"
                        z3="0.20793104">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000153822 -0.000208873 -0.000008801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000154672 0.000210937 -0.000009084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000219245 -0.000259028 0.000017767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000219492 0.000259649 0.000017740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000395872 -0.000000050 0.000016447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000572825 0.000018547 0.000098224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000136260 -0.000057695 0.000107111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000169994 -0.000029913 0.000151197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001246520 -0.000007750 0.000186005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000584080 0.000349949 -0.000041397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000581238 -0.000352743 -0.000035752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000064800 0.000362082 0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000063495 -0.000363269 0.000001063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000435055 0.000000674 -0.000003273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000272524 -0.000049910 0.000002368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000135510 0.000139302 -0.000401091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000060059 -0.000035981 -0.000038495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000049651 0.000031069 -0.000039732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000143756 -0.000004976 -0.000025252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000115157 -0.000002021 0.000003204</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.09220073"
                        y3="2.42070262"
                        z3="0.20744275"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.68332016"
                        y3="2.42088255"
                        z3="-0.0891235"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.68450569"
                        y3="-2.41989136"
                        z3="-0.08866582"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.07229394"
                        y3="0.00082347"
                        z3="-0.23211826"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.49940243"
                        y3="-0.00041653"
                        z3="0.52415443"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.16615793"
                        y3="-0.00714165"
                        z3="1.05411068"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.76119197"
                        y3="0.00547915"
                        z3="-1.19427749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.13334371"
                        y3="-0.00016753"
                        z3="0.23586223"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.59229922"
                        y3="-1.21303655"
                        z3="0.14626949"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.59170535"
                        y3="1.2130388"
                        z3="0.14602752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99157619"
                        y3="1.21977574"
                        z3="-0.00677742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.99217233"
                        y3="-1.21911168"
                        z3="-0.00654928"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69323648"
                        y3="0.00049657"
                        z3="-0.0809251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37770978"
                        y3="-0.00144776"
                        z3="-0.66033717"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83822866"
                        y3="-0.00165317"
                        z3="-0.15733172"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.18705238"
                        y3="0.90331921"
                        z3="-1.27211719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.18681042"
                        y3="-0.90709861"
                        z3="-1.27072776"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.75219417"
                        y3="0.00521455"
                        z3="-0.95262061"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.4940099"
                        y3="0.01134969"
                        z3="-2.17792884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.0831159999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H4F5NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-0.09101"
                        y3="-2.42102"
                        z3="0.20793"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.0922"
                        y3="2.4207"
                        z3="0.20744"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.68332"
                        y3="2.42088"
                        z3="-0.08912"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.68451"
                        y3="-2.41989"
                        z3="-0.08867"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.07229"
                        y3="0.00082"
                        z3="-0.23212"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.4994"
                        y3="-0.00042"
                        z3="0.52415"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.16616"
                        y3="-0.00714"
                        z3="1.05411"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.76119"
                        y3="0.00548"
                        z3="-1.19428"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.13334"
                        y3="-0.00017"
                        z3="0.23586"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5923"
                        y3="-1.21304"
                        z3="0.14627"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.59171"
                        y3="1.21304"
                        z3="0.14603"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99158"
                        y3="1.21978"
                        z3="-0.00678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.99217"
                        y3="-1.21911"
                        z3="-0.00655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69324"
                        y3="0.0005"
                        z3="-0.08093"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37771"
                        y3="-0.00145"
                        z3="-0.66034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.83823"
                        y3="-0.00165"
                        z3="-0.15733"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.18705"
                        y3="0.90332"
                        z3="-1.27212"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.18681"
                        y3="-0.9071"
                        z3="-1.27073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.75219"
                        y3="0.00522"
                        z3="-0.95262"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.49401"
                        y3="0.01135"
                        z3="-2.17793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="C8H4F5NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.0831159999999</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/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/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-3541.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=000262900-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">000262900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001249 0.000267 0.019097 0.006103</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.295547e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1113.2741996579</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-0.091007"
                                 y3="-2.421018"
                                 z3="0.207931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.092201"
                                 y3="2.420703"
                                 z3="0.207443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.68332"
                                 y3="2.420883"
                                 z3="-0.089123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.684506"
                                 y3="-2.419891"
                                 z3="-0.088666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.072294"
                                 y3="0.000823"
                                 z3="-0.232118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.499402"
                                 y3="-0.000417"
                                 z3="0.524154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.166158"
                                 y3="-0.007142"
                                 z3="1.054111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.761192"
                                 y3="0.005479"
                                 z3="-1.194277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.133344"
                                 y3="-0.000168"
                                 z3="0.235862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.592299"
                                 y3="-1.213037"
                                 z3="0.146269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.591705"
                                 y3="1.213039"
                                 z3="0.146028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.991576"
                                 y3="1.219776"
                                 z3="-0.006777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.992172"
                                 y3="-1.219112"
                                 z3="-0.006549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.693236"
                                 y3="0.000497"
                                 z3="-0.080925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.37771"
                                 y3="-0.001448"
                                 z3="-0.660337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.838229"
                                 y3="-0.001653"
                                 z3="-0.157332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.187052"
                                 y3="0.903319"
                                 z3="-1.272117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.18681"
                                 y3="-0.907099"
                                 z3="-1.270728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.752194"
                                 y3="0.005215"
                                 z3="-0.952621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.49401"
                                 y3="0.01135"
                                 z3="-2.177929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H4F5NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.0831159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 4.841721 0.000000 5.588304 2.791320 0.000000 2.791316 5.588303 4.840774 0.000000 4.836531 4.836533 2.793991 2.793992 0.000000 2.818312 2.818216 4.871752 4.871806 5.622788 0.000000 4.811411 4.817510 7.356469 7.352475 8.338258 2.718913 0.000000 5.446531 5.440368 7.904195 7.908427 8.885733 3.686776 2.325827 0.000000 2.421381 2.421387 3.728364 3.728358 4.231595 1.396147 4.114993 4.843791 0.000000 1.389218 3.698155 4.199185 2.426731 3.704996 2.447132 4.992121 5.651700 1.416205 0.000000 3.698148 1.389227 2.426734 4.199176 3.704991 2.447076 4.995069 5.648728 1.416205 2.426076 0.000000 4.199837 2.414589 1.388506 3.705946 2.421985 3.735999 6.367770 6.963085 2.462199 2.810690 1.408202 0.000000 2.414584 4.199840 3.705950 1.388503 2.421989 3.736034 6.365446 6.965504 2.462195 1.408203 2.810684 2.438888 0.000000 3.701241 3.701245 2.420420 2.420416 1.387321 4.236075 6.952672 7.537113 2.844277 2.436846 2.436842 1.408711 1.408712 0.000000 3.440526 3.441425 5.639858 5.639300 6.464204 1.474600 2.477481 2.442566 2.416682 3.307494 3.307964 4.583578 4.583232 5.103941 0.000000 4.475312 4.475890 6.957294 6.956915 7.910877 2.436090 1.255054 1.388224 3.725691 4.603173 4.603457 5.958287 5.958063 6.531912 1.544710 0.000000 4.199424 2.979925 5.236697 6.014679 6.409018 2.125133 3.187026 2.727338 2.703332 3.770355 3.135052 4.377461 4.855130 5.104041 1.108706 2.188174 0.000000 2.978384 4.200791 6.015798 5.235984 6.409323 2.125136 3.183177 2.732414 2.703527 3.134474 3.771250 4.855932 4.377144 5.104333 1.108704 2.187845 1.810419 0.000000 6.267577 6.262256 8.816971 8.820741 9.850873 4.501904 2.557858 1.020041 5.743170 6.553189 6.550643 7.895299 7.897419 8.490298 3.387125 2.072630 3.690380 3.693978 0.000000 5.567331 5.556159 7.853854 7.861746 8.784524 4.033493 3.248678 1.019310 4.984168 5.724645 5.719207 6.945288 6.949783 7.486925 2.604223 2.124389 2.634039 2.643811 1.756259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H4F5NO2</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="0.078535"
                                 y3="-2.421115"
                                 z3="-0.238451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.079333"
                                 y3="2.420605"
                                 z3="-0.241514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.689008"
                                 y3="2.420813"
                                 z3="0.115913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.689798"
                                 y3="-2.41996"
                                 z3="0.119007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.074305"
                                 y3="0.000763"
                                 z3="0.291129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.479445"
                                 y3="-0.00065"
                                 z3="-0.587279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.133924"
                                 y3="-0.00758"
                                 z3="-1.175649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.778174"
                                 y3="0.006722"
                                 z3="1.059124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.120045"
                                 y3="-0.000283"
                                 z3="-0.269067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.603354"
                                 y3="-1.213136"
                                 z3="-0.162682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.602958"
                                 y3="1.21294"
                                 z3="-0.16422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.999138"
                                 y3="1.219693"
                                 z3="0.019275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.999534"
                                 y3="-1.219194"
                                 z3="0.020836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.698899"
                                 y3="0.000421"
                                 z3="0.109697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.383546"
                                 y3="-0.000757"
                                 z3="0.577644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.83267"
                                 y3="-0.001229"
                                 z3="0.042697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.206288"
                                 y3="0.904444"
                                 z3="1.192804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.206168"
                                 y3="-0.905975"
                                 z3="1.192738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.763632"
                                 y3="0.006349"
                                 z3="0.79577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.532651"
                                 y3="0.013293"
                                 z3="2.0484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H4F5NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.0831159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8734030 0.2842743 0.2261177</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= 5460 NPrTT= 29268 LenC2= 4727 LenP2D= 16001.</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= 168 RedAO= T EigKep= 1.35D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20.</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">-1010.36482146411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.64124182240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.723579641714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.23082207888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.589580256478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.53310737622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302285297346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.53493644339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001829067161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54041868170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005482238311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54073096913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312287433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54089170651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160737384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54093581160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044105088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54093918215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003370546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084822763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090954522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084769115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000536475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084850637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000815216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084853153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084854192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084854216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084854220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.54084854219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1010.54084854</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">1.006284591540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.610678688104e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.480579048363e+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=103289176.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105550 IEndB=      105550 NGot=   939524096 MDV=   838648241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648241 LenY=   838619576</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=  14196 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523724 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=103189903.</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= 14196 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 2.52D+02 9.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 1.08D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 8.05D-01 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.11D-03 5.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 4.84D-07 8.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 6.53D-11 1.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.26D-14 1.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.03D-14 1.59D-09 XBig12= 1.73D-16 6.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 320 with 63 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 102.84 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">144.233 0.024 98.596 -1.688 0.074 65.680</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">246.330 0.025 210.368 -15.432 0.237 128.688</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">PT802.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 03:08:50 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-24.32680 -24.32534 -24.32534 -24.32391 -24.32389 -18.82626 -18.75558 -14.04410 -10.05149 -10.04960 -10.04955 -10.04664 -10.04663 -10.03072 -10.02592 -9.99555 -1.16872 -1.16287 -1.15797 -1.15131 -1.14827 -1.01031 -0.96802 -0.85691 -0.85120 -0.74998 -0.74456 -0.69549 -0.62669 -0.62305 -0.56778 -0.55683 -0.54873 -0.52906 -0.51766 -0.50626 -0.50385 -0.48711 -0.48410 -0.48093 -0.45168 -0.44876 -0.44320 -0.42853 -0.41151 -0.40647 -0.38717 -0.38352 -0.38321 -0.37290 -0.36953 -0.35925 -0.35384 -0.35061 -0.32037 -0.27076 -0.26041 -0.25961 -0.24978 -0.22409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.09060 -0.08515 -0.08400 -0.04340 -0.00695 -0.00419 0.02062 0.05002 0.05877 0.07458 0.08390 0.09578 0.10357 0.12791 0.14445 0.14715 0.19202 0.20890 0.21035 0.21497 0.22757 0.22941 0.24036 0.26591 0.27747 0.28903 0.30270 0.31420 0.31912 0.32400 0.32765 0.33895 0.34453 0.35151 0.35875 0.36755 0.36985 0.38473 0.40953 0.43243 0.46009 0.46709 0.47907 0.48330 0.49138 0.50219 0.50900 0.51054 0.51076 0.56450 0.62739 0.66604 0.71269 0.73252 0.74312 0.78050 0.79655 0.80676 0.81399 0.81536 0.81976 0.84603 0.85799 0.86172 0.89600 0.91203 0.91521 0.94193 0.94503 0.97132 0.97816 0.99349 1.01349 1.02684 1.03970 1.05304 1.07089 1.07656 1.09257 1.12231 1.12516 1.14338 1.27056 1.31196 1.38983 1.63372 1.68751 1.80653 1.87239 1.89172 1.95489 1.97976 22.12845 22.38228 22.43611 22.44736 22.53314 22.54233 22.54977 22.68213 31.41325 41.50996 41.52572 52.89649 52.93012 52.94498 52.96496 52.97976</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F F F O O N C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.143313 -0.143347 -0.144269 -0.144258 -0.141686 -0.220069 -0.209607 -0.613348 0.084147 0.162038 0.161917 0.115345 0.115332 0.119657 -0.368283 0.213637 0.243521 0.244017 0.350276 0.318293</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">F F F F F O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.143313 -0.143347 -0.144269 -0.144258 -0.141686 -0.220069 -0.209607 0.055221 0.084147 0.162038 0.161917 0.115345 0.115332 0.119657 0.119255 0.213637</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03803099e+00 8.98884374e-03 2.14702470e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44233209e+02 2.44699485e-02 9.85963271e+01 -1.68777027e+00 7.42887570e-02 6.56801758e+01</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">-87.1254 -25.2100 -6.3168 -0.0012 -0.0012 -0.0010 3.4048 5.1842 29.9969</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">-87.1085 -25.1112 29.9165 51.4439 123.0869 131.2108 166.8884 177.4253 219.1861 250.6200 254.8199 260.1232 288.2085 304.3002 345.0657 358.2536 421.8350 424.7410 442.3767 446.7294 521.2023 522.2970 548.8119 621.1611 626.6498 627.9156 656.5427 729.9383 747.8907 830.9075 905.8303 921.2990 988.5785 994.2541 1052.5900 1073.3530 1101.3925 1200.4539 1226.8564 1275.7312 1343.9730 1362.8135 1409.4366 1448.8680 1454.5999 1463.2420 1597.9311 1603.2666 1613.3515 1674.0131 2964.6578 3027.8054 3512.8174 3666.6142</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">2.7113 5.4640 6.5887 9.2933 18.5620 10.8167 12.5748 11.9231 10.3127 15.8085 18.2851 14.9978 15.7656 14.7343 6.9201 12.5868 12.9024 6.2787 1.3368 10.1403 7.5194 1.3834 9.8146 9.0157 3.7626 2.2811 9.2587 12.5247 10.2167 3.2242 10.0393 14.3040 1.9529 9.7532 2.0153 13.3442 13.3703 1.0697 8.6655 2.0955 11.9957 2.3442 7.0425 2.3698 12.2575 1.6953 12.0122 1.2848 10.2971 5.5937 1.0544 1.1068 1.0450 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0121 0.0020 0.0035 0.0145 0.1657 0.1097 0.2063 0.2211 0.2919 0.5850 0.6995 0.5979 0.7716 0.8039 0.4855 0.9518 1.3527 0.6674 0.1541 1.1923 1.2035 0.2224 1.7417 2.0496 0.8705 0.5299 2.3514 3.9318 3.3669 1.3115 4.8534 7.1533 1.1245 5.6806 1.3155 9.0579 9.5560 0.9083 7.6848 2.0094 12.7661 2.5651 8.2427 2.9310 15.2806 2.1385 18.0713 1.9458 15.7915 9.2357 5.4602 5.9783 7.5975 8.7470</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">3.0271 13.4959 1.6696 3.3370 0.0000 3.4898 2.6592 0.6855 3.7248 0.0867 0.0967 0.1620 2.2174 4.6349 0.7816 0.0139 0.2150 0.1343 39.4675 1.9305 12.9509 176.9145 4.9108 1.1903 33.9560 66.0253 1.2134 0.2017 1.1740 2.5078 69.9470 173.9192 0.3205 176.0298 1.0898 0.2600 62.1295 1.1452 29.3220 159.1677 1.8314 18.4372 25.7122 230.3749 225.4264 65.6313 1.4597 75.0626 0.5330 285.0590 32.6026 16.5723 41.5336 30.3651</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1</array>
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            </module>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.092201"
                        y3="2.420703"
                        z3="0.207443"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.68332"
                        y3="2.420883"
                        z3="-0.089123"/>
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                        id="a4"
                        x3="2.684506"
                        y3="-2.419891"
                        z3="-0.088666"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.072294"
                        y3="0.000823"
                        z3="-0.232118"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.499402"
                        y3="-0.000417"
                        z3="0.524154"/>
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                        id="a7"
                        x3="-4.166158"
                        y3="-0.007142"
                        z3="1.054111"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.761192"
                        y3="0.005479"
                        z3="-1.194277"/>
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                        id="a9"
                        x3="-0.133344"
                        y3="-0.000168"
                        z3="0.235862"/>
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                        id="a10"
                        x3="0.592299"
                        y3="-1.213037"
                        z3="0.146269"/>
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                        id="a11"
                        x3="0.591705"
                        y3="1.213039"
                        z3="0.146028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.991576"
                        y3="1.219776"
                        z3="-0.006777"/>
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                        id="a13"
                        x3="1.992172"
                        y3="-1.219112"
                        z3="-0.006549"/>
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                        id="a14"
                        x3="2.693236"
                        y3="0.000497"
                        z3="-0.080925"/>
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                        id="a15"
                        x3="-2.37771"
                        y3="-0.001448"
                        z3="-0.660337"/>
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                        id="a16"
                        x3="-3.838229"
                        y3="-0.001653"
                        z3="-0.157332"/>
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                        id="a17"
                        x3="-2.187052"
                        y3="0.903319"
                        z3="-1.272117"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.18681"
                        y3="-0.907099"
                        z3="-1.270728"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.752194"
                        y3="0.005215"
                        z3="-0.952621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.49401"
                        y3="0.01135"
                        z3="-2.177929"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.0831159999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,12,13,11,10,9,5,3,4,2,1,8,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:20FFFFFOO1NC3C3C3C3C3C3CC3HHHH/rB:;;;;;;;s6;s1s9;s2s9;s3s11;s4s10;s5s12s13;s6;s7s8s15;s15;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
