<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136349</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.8492"
                        y3="-1.0881"
                        z3="-0.0001"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.6015"
                        y3="0.7740"
                        z3="1.0840"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.5797"
                        y3="0.7739"
                        z3="-1.0905"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.4294"
                        y3="-0.6710"
                        z3="-0.0001"/>
                  <atom elementType="N" id="a5" x3="2.4274" y3="1.9258" z3="0.0010"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6635"
                        y3="-0.1155"
                        z3="0.0006"/>
                  <atom elementType="C" id="a7" x3="0.1870" y3="0.9901" z3="0.0016"/>
                  <atom elementType="C" id="a8" x3="1.5697" y3="0.8064" z3="0.0019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1312"
                        y3="-1.4048"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1419"
                        y3="0.0806"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1020"
                        y3="-0.4829"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2516"
                        y3="-1.5885"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2312"
                        y3="1.9943"
                        z3="0.0020"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7771"
                        y3="-2.2784"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6664"
                        y3="-2.5922"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0417"
                        y3="2.8606"
                        z3="0.0041"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4299"
                        y3="1.7924"
                        z3="0.0038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 5 F 4 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.07521279999997</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/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/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-2087.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=000136349.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136349</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">19 19 19 19 14 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 1 1 1 2 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">10 10 10 11 8 16 17 7 9 10 8 13 11 12 14 12 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.3661 1.3659 1.3649 1.3407 1.4102 1.0112 1.0113 1.3949 1.3949 1.4913 1.3948 1.0878 1.3949 1.3949 1.0864 1.3948 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">8 8 16 7 7 9 6 6 8 5 5 7 6 6 12 1 1 1 2 2 3 4 4 8 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">16 17 17 9 10 10 8 13 13 7 11 11 12 14 14 2 3 6 3 6 6 8 12 12 11 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">120.1187 119.8799 119.9999 119.9964 120.014 119.9896 120.0021 119.8208 120.1771 119.8921 120.1064 120.0015 120.001 121.0887 118.9103 105.099 105.5504 113.6266 105.5617 113.5969 112.6297 120.4992 119.5011 119.9997 119.9994 120.0211 119.9796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">16 16 17 17 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 13 13 5 5 7 7 6 6 14 14 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">7 11 7 11 8 13 8 13 12 14 12 14 1 2 3 1 2 3 5 11 5 11 4 12 4 12 11 15 11 15 9 15 9 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">0.2595 -179.8254 179.8313 -0.2536 -0.0047 179.9865 179.9858 -0.023 0.0 -179.9867 -179.9905 0.0228 -179.9846 -59.8953 60.0566 0.0059 120.0952 -119.9529 179.9104 -0.0047 -0.0808 -179.996 0.0016 -179.896 179.9166 0.019 0.0142 -179.9831 -179.9988 0.0039 -179.9224 0.0749 -0.0237 179.9736</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">88</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3403 NPrTT= 18033 LenC2= 3156 LenP2D= 11374.</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= 130 RedAO= T EigKep= 4.99D-04 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 88</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="45">0.00880 0.01556 0.01557 0.01662 0.01961 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.10424 0.10592 0.15000 0.16000 0.16000 0.16003 0.16023 0.18733 0.22487 0.23739 0.24967 0.24994 0.25000 0.25000 0.25212 0.29675 0.35048 0.35160 0.35248 0.36616 0.39610 0.42647 0.43225 0.45042 0.45755 0.45761 0.46423 0.46483 0.47309 0.50016 0.51867 0.52048 0.54160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07353784D-05.</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">0.00121207 0.00000169 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="78">2.67142 2.69503 2.69514 2.67224 2.61747 1.91868 1.92058 2.67225 2.67008 2.83435 2.68255 2.07000 2.69365 2.67144 2.06365 2.63622 2.06682 2.11182 2.09469 2.07668 2.12646 2.05430 2.10242 2.09963 2.09918 2.08438 2.15518 2.09693 2.03108 2.06995 2.10677 2.10647 1.85524 1.85472 1.97548 1.83186 1.96746 1.96805 2.03014 2.09100 2.16205 2.07720 2.12002 2.08596 0.00083 -3.14085 3.14140 -0.00028 -0.00026 3.14149 3.14145 0.00000 0.00035 -3.14150 -3.14135 -0.00002 3.14156 -1.03519 1.03536 0.00008 2.10652 -2.10612 3.14157 0.00006 -0.00017 3.14150 0.00007 -3.14148 3.14159 0.00004 -0.00025 3.14143 -3.14158 0.00010 -3.14149 0.00002 0.00006 3.14157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="78">-0.00143 -0.00076 -0.00079 0.00092 0.00043 -0.00012 -0.00001 0.00021 -0.00008 0.00036 -0.00023 -0.00015 -0.00064 0.00026 -0.00017 -0.00017 -0.00018 0.00003 -0.00010 0.00007 -0.00039 0.00025 0.00014 0.00016 -0.00033 0.00018 0.00002 -0.00009 0.00008 0.00019 -0.00004 -0.00014 -0.00046 -0.00037 0.00080 -0.00036 0.00019 0.00007 0.00013 -0.00029 0.00016 -0.00020 0.00010 0.00009 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00014 -0.00014 0.00001 0.00014 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="78">0.00001 -0.00005 -0.00005 -0.00014 0.00005 0.00000 0.00000 0.00002 0.00005 0.00016 0.00001 0.00001 0.00001 0.00000 0.00001 0.00007 0.00002 -0.00004 0.00003 0.00002 -0.00007 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00002 0.00008 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00007 0.00004 -0.00011 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="78">-0.00266 -0.00102 -0.00108 0.00247 0.00074 -0.00028 0.00000 0.00044 -0.00032 0.00012 -0.00051 -0.00049 -0.00140 0.00069 -0.00052 -0.00066 -0.00063 0.00043 -0.00073 0.00029 -0.00104 0.00081 0.00023 0.00055 -0.00203 0.00149 0.00055 -0.00021 -0.00034 0.00082 -0.00027 -0.00054 -0.00094 -0.00052 0.00309 -0.00179 0.00011 -0.00034 0.00017 -0.00131 0.00114 -0.00112 0.00067 0.00045 -0.00039 -0.00041 0.00025 0.00024 0.00022 0.00009 0.00009 -0.00004 -0.00034 -0.00006 -0.00021 0.00008 0.00018 0.00131 -0.00118 0.00005 0.00118 -0.00131 -0.00004 -0.00003 0.00009 0.00010 0.00003 -0.00002 0.00002 -0.00003 0.00027 0.00017 -0.00001 -0.00011 -0.00015 -0.00004 -0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="78">-0.00265 -0.00107 -0.00113 0.00233 0.00079 -0.00027 0.00000 0.00045 -0.00027 0.00028 -0.00049 -0.00048 -0.00139 0.00069 -0.00051 -0.00060 -0.00060 0.00039 -0.00070 0.00031 -0.00110 0.00083 0.00027 0.00057 -0.00201 0.00144 0.00049 -0.00022 -0.00027 0.00085 -0.00026 -0.00059 -0.00096 -0.00054 0.00312 -0.00182 0.00011 -0.00033 0.00024 -0.00127 0.00103 -0.00107 0.00063 0.00044 -0.00038 -0.00039 0.00024 0.00023 0.00023 0.00009 0.00010 -0.00004 -0.00035 -0.00006 -0.00022 0.00007 0.00017 0.00131 -0.00119 0.00005 0.00119 -0.00132 -0.00005 -0.00003 0.00009 0.00010 0.00004 -0.00002 0.00003 -0.00003 0.00028 0.00017 -0.00001 -0.00012 -0.00015 -0.00005 -0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="78">2.66877 2.69397 2.69401 2.67457 2.61826 1.91841 1.92058 2.67270 2.66981 2.83463 2.68206 2.06953 2.69226 2.67213 2.06314 2.63563 2.06622 2.11221 2.09399 2.07698 2.12535 2.05514 2.10270 2.10019 2.09717 2.08583 2.15567 2.09670 2.03081 2.07079 2.10651 2.10588 1.85428 1.85419 1.97860 1.83004 1.96757 1.96772 2.03038 2.08973 2.16308 2.07613 2.12066 2.08639 0.00045 -3.14124 -3.14155 -0.00005 -0.00003 3.14158 3.14155 -0.00003 0.00000 -3.14156 -3.14157 0.00005 -3.14145 -1.03387 1.03417 0.00013 2.10770 -2.10744 3.14152 0.00002 -0.00008 -3.14158 0.00011 -3.14150 -3.14157 0.00001 0.00003 -3.14159 -3.14159 -0.00002 3.14154 -0.00003 -0.00003 3.14158</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">0.001432 0.000300 0.005796 0.001211</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">-8.608657e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">10 10 10 11 8 16 17 7 9 10 8 13 11 12 14 12 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4137 1.4261 1.4262 1.4141 1.3851 1.0153 1.0163 1.4141 1.4129 1.4999 1.4195 1.0954 1.4254 1.4137 1.092 1.395 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0014|-DE/DX =   -0.0008|-DE/DX =   -0.0008|-DE/DX =    0.0009|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">8 8 16 7 7 9 6 6 8 5 5 7 6 6 12 1 1 1 2 2 3 4 4 8 9 9 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">16 17 17 9 10 10 8 13 13 7 11 11 12 14 14 2 3 6 3 6 6 8 12 12 11 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">120.9983 120.0169 118.9848 121.837 117.703 120.46 120.2999 120.2739 119.4262 123.4827 120.145 116.3723 118.5991 120.709 120.6918 106.2973 106.2678 113.1869 104.9579 112.7273 112.7608 116.3182 119.8052 123.8766 119.0151 121.4683 119.5166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0008|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">16 16 17 17 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 13 13 5 5 7 7 6 6 14 14 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">7 11 7 11 8 13 8 13 12 14 12 14 1 2 3 1 2 3 5 11 5 11 4 12 4 12 11 15 11 15 9 15 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">0.0476 -179.9572 -180.0113 -0.0161 -0.0148 179.9939 179.9916 0.0002 0.0203 -179.9947 -179.9863 -0.0012 -180.0018 -59.3118 59.322 0.0045 120.6945 -120.6718 179.9986 0.0032 -0.0099 -180.0053 0.0041 -179.9933 -180.0003 0.0023 -0.0143 -180.0095 -179.9994 0.0055 180.006 0.0013 0.0034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-2.8492"
                                 y3="-1.0881"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.6015"
                                 y3="0.7740"
                                 z3="1.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.5797"
                                 y3="0.7739"
                                 z3="-1.0905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.4294"
                                 y3="-0.6710"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.4274" y3="1.9258" z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6635"
                                 y3="-0.1155"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1870" y3="0.9901" z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.5697" y3="0.8064" z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1312"
                                 y3="-1.4048"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1419"
                                 y3="0.0806"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1020"
                                 y3="-0.4829"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2516"
                                 y3="-1.5885"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.2312"
                                 y3="1.9943"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7771"
                                 y3="-2.2784"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.6664"
                                 y3="-2.5922"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0417"
                                 y3="2.8606"
                                 z3="0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.4299"
                                 y3="1.7924"
                                 z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 F 4 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.07521279999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9849626 0.5379321 0.4576654</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-2.897044"
                                 y3="-1.128032"
                                 z3="-0.00279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.604004"
                                 y3="0.820294"
                                 z3="1.129456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.603041"
                                 y3="0.820971"
                                 z3="-1.132833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.480607"
                                 y3="-0.621708"
                                 z3="0.002963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.450496"
                                 y3="1.926812"
                                 z3="0.002865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.672558"
                                 y3="-0.143477"
                                 z3="-0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.160963"
                                 y3="0.998844"
                                 z3="0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.573195"
                                 y3="0.854962"
                                 z3="0.001761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.142215"
                                 y3="-1.453113"
                                 z3="-0.000827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.156288"
                                 y3="0.075999"
                                 z3="-0.001685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.073667"
                                 y3="-0.479708"
                                 z3="0.001731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.262213"
                                 y3="-1.614454"
                                 z3="0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.277734"
                                 y3="2.002558"
                                 z3="0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.803144"
                                 y3="-2.32243"
                                 z3="-0.00178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.722964"
                                 y3="-2.606381"
                                 z3="0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.108208"
                                 y3="2.882699"
                                 z3="0.00355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.453514"
                                 y3="1.762864"
                                 z3="0.003903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 F 4 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.07521279999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.272405 0.000000 2.272014 2.262290 0.000000 6.397721 6.353805 6.354694 0.000000 6.158595 5.295428 5.296314 2.748832 0.000000 2.432631 2.436463 2.436983 4.180610 3.746943 0.000000 3.724919 2.991892 2.992632 3.694081 2.470444 1.414092 0.000000 4.890330 4.326880 4.327749 2.412213 1.385107 2.457701 1.419544 0.000000 2.773945 3.536428 3.536745 3.717000 4.259819 1.412945 2.470630 2.875734 0.000000 1.413652 1.426150 1.426208 5.679912 4.964674 1.499875 2.494253 3.809966 2.528770 0.000000 5.012816 4.984213 4.985038 1.414088 2.435845 2.766733 2.417552 1.425418 2.420260 4.266303 0.000000 4.187606 4.706391 4.707015 2.430395 3.735316 2.430456 2.835856 2.488921 1.413666 3.813632 1.395030 0.000000 4.081837 2.843177 2.843908 4.583874 2.729283 2.182053 1.095398 2.177824 3.458328 2.690836 3.419172 3.931185 0.000000 2.410603 3.794668 3.794717 4.609013 5.351845 2.182863 3.458376 3.967722 1.092034 2.753808 3.416384 2.183331 4.356786 0.000000 4.850773 5.633750 5.634328 2.651084 4.591203 3.435757 3.929058 3.464582 2.192925 4.716329 2.155396 1.093714 5.024451 2.542017 0.000000 6.413935 5.265560 5.266685 3.763555 1.015324 4.109796 2.709370 2.097132 4.885048 5.105244 3.362585 4.576036 2.543104 5.964006 5.502584 0.000000 6.977600 6.232882 6.233874 2.384725 1.016328 4.545176 3.380034 2.088034 4.824084 5.857936 2.633079 4.025926 3.738940 5.899897 4.699480 1.750394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9012974 0.5266774 0.4479773</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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3403 NPrTT= 18033 LenC2= 3149 LenP2D= 11307.</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= 130 RedAO= T EigKep= 5.35D-04 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17.</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">-722.904930578468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.940502929555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035572351087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.092226362570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151723433014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.097378324472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005151961903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.099451582761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002073258289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100049258179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000597675419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100062908101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013649922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100064252592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001344491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135187675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070935082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135369604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135350705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135391800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135393609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135393788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135393809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.100135393802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-723.100135394</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.206972624478e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.137843593168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.778561472020e+02</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=37451694.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70844 IEndB=       70844 NGot=   402653184 MDV=   366325471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325471 LenY=   366308130</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=   8515 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">1.31286932e+00 5.46745427e-01 6.63697277e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">9 9 9 9 7 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016067890 -0.039067465 -0.000555608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009687741 0.026167496 0.038135026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011127900 0.026216454 -0.039003303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051470501 -0.001611191 0.000027338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006887069 -0.014868751 0.000092228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002793632 -0.003039502 0.001199709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013936266 0.004367719 0.000080815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025039105 0.043112567 -0.000105133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006068125 -0.014401463 0.000072182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026229296 -0.008890898 0.000180401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047720465 -0.016906681 -0.000086331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007687003 -0.003924629 -0.000027743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198339 0.005308310 0.000002627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003936210 -0.002330739 0.000029448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003743795 -0.004446738 -0.000014545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196157 0.003166697 -0.000010125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057780 0.001148813 -0.000016985</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051470501</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017571948</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">-723.114316388149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114379776360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063388211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114374893444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004882915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114399809752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024916308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518368069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118558317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518184837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518611974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000427136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518642886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518656892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518656958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518656976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114518656988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-723.114518657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.198861613054e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.113520413898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.663156851192e+02</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=37451694.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70844 IEndB=       70844 NGot=   402653184 MDV=   366325471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325471 LenY=   366308130</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=   8515 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="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-24.305684 -24.298050 -24.298025 -24.294615 -14.033784 -10.150931 -10.004477 -9.985914 -9.950702 -9.935998 -9.935907 -9.931267 -1.184022 -1.121716 -1.111116 -1.102997 -0.870986 -0.804397 -0.730897 -0.698888 -0.640849 -0.595764 -0.574082 -0.529412 -0.520184 -0.511058 -0.497055 -0.489571 -0.462197 -0.434192 -0.415986 -0.413880 -0.391288 -0.387246 -0.383806 -0.370260 -0.362666 -0.356769 -0.345849 -0.340459 -0.338886 -0.329756 -0.303435 -0.249444 -0.201693 -0.074735 -0.049664 0.015482 0.031708 0.043373 0.049182 0.058586 0.098266 0.105650 0.109908 0.136425 0.149107 0.171521 0.186019 0.205488 0.208496 0.242240 0.246090 0.269890 0.282433 0.289385 0.308323 0.313180 0.342158 0.346428 0.360801 0.368521 0.372326 0.382825 0.385176 0.395160 0.412205 0.415680 0.428873 0.444848 0.479507 0.493486 0.515076 0.533467 0.597282 0.625383 0.639307 0.681221 0.697508 0.758269 0.770477 0.771136 0.824226 0.871616 0.873787 0.888317 0.891212 0.918476 0.944497 0.957876 0.958169 0.985713 1.007018 1.027948 1.051218 1.084939 1.093223 1.117790 1.139401 1.169767 1.226633 1.296123 1.389521 1.430699 1.760985 1.864311 1.916643 2.187031 22.189952 22.397711 22.509211 22.553372 22.602744 22.670301 22.746579 31.468691 52.897149 52.938434 52.970602 53.063861</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">37.166663 37.166968 37.167286 37.168003 22.046923 15.965124 15.956495 15.956360 15.953810 15.953793 15.954828 15.955070 3.300782 3.668240 3.869023 3.885988 1.882687 1.638688 1.909028 1.720009 2.431476 1.561820 2.177413 1.605388 2.211763 2.707586 2.047357 2.292289 1.682161 1.683260 1.297236 1.982219 2.249626 3.101913 2.895275 2.141641 2.734884 3.313843 2.409615 3.501905 2.751004 2.328913 1.353345 1.588135 1.607245 1.831691 1.611560 2.301245 3.200158 3.654928 2.612995 2.093450 1.343827 1.720452 2.387934 1.393719 1.495224 1.638547 1.522588 1.197634 1.841306 1.865795 1.381170 1.580750 1.478993 1.331353 1.407921 1.400939 2.099439 2.320142 1.959031 1.550704 2.238480 2.196208 1.530382 1.946470 2.307532 1.648261 1.981360 2.166563 1.551065 2.128867 2.001744 2.436220 3.386249 2.227762 2.644207 2.631078 2.404180 2.831078 2.893735 3.374675 3.058545 3.124450 3.346117 3.005580 3.372314 3.041953 3.088415 3.467258 2.957374 3.114865 3.006190 3.025734 3.055621 3.437010 3.148686 3.257720 2.840843 3.197222 2.969273 2.961527 3.031474 3.436887 6.301236 6.357673 6.420463 6.464762 57.407009 57.395975 57.406191 57.407480 57.392895 57.397388 57.383386 80.070920 135.443575 135.437175 135.434819 135.431743</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.198861613054D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT311.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T19:41:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">F F F F N C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.152072 -0.150355 -0.149865 -0.170793 -0.708830 0.319490 -0.483857 0.360766 -0.402271 0.255298 0.173025 -0.319885 0.258051 0.269101 0.259122 0.316264 0.326812</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="40">-10.15093 -10.00448 -9.98591 -9.95070 -9.93600 -9.93591 -9.93127 -1.18402 -1.12172 -1.11112 -1.10300 -0.87099 -0.80440 -0.73090 -0.69889 -0.64085 -0.59576 -0.57408 -0.52941 -0.52018 -0.51106 -0.49705 -0.48957 -0.46220 -0.43419 -0.41599 -0.41388 -0.39129 -0.38725 -0.38381 -0.37026 -0.36267 -0.35677 -0.34585 -0.34046 -0.33889 -0.32976 -0.30343 -0.24944 -0.20169</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.07473 -0.04966 0.01548 0.03171 0.04337 0.04918 0.05859 0.09827 0.10565 0.10991 0.13642 0.14911 0.17152 0.18602 0.20549 0.20850 0.24224 0.24609 0.26989 0.28243 0.28938 0.30832 0.31318 0.34216 0.34643 0.36080 0.36852 0.37233 0.38282 0.38518 0.39516 0.41221 0.41568 0.42887 0.44485 0.47951 0.49349 0.51508 0.53347 0.59728 0.62538 0.63931 0.68122 0.69751 0.75827 0.77048 0.77114 0.82423 0.87162 0.87379 0.88832 0.89121 0.91848 0.94450 0.95788 0.95817 0.98571 1.00702 1.02795 1.05122 1.08494 1.09322 1.11779 1.13940 1.16977 1.22663 1.29612 1.38952 1.43070 1.76098 1.86431 1.91664 2.18703 22.18995 22.39771 22.50921 22.55337 22.60274 22.67030 22.74658 31.46869 52.89715 52.93843 52.97060 53.06386</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   F  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">4   F  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">5   N  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">6   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">7   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">8   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="130">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">1.13102 0.86124 1.03077 0.90976 1.32480 1.17997 1.40659 0.44443 0.37473 0.50269 1.13104 0.86124 1.03039 0.91518 1.38461 1.31528 1.20587 0.48126 0.45383 0.39184 1.13104 0.86124 1.03039 0.91519 1.38470 1.31519 1.20585 0.48135 0.45377 0.39185 1.13098 0.86134 1.02454 0.92007 1.09940 1.41851 1.39864 0.35039 0.49808 0.50880 1.15900 0.83144 0.80987 0.75442 0.97942 0.96024 1.22304 0.21354 0.19900 0.55589 1.17428 0.81409 0.75566 0.39048 0.85890 0.93718 0.83791 -0.13293 -0.21476 0.23258 1.17428 0.81409 0.74287 0.56156 0.89412 0.93644 0.81081 0.09346 0.18906 0.24620 1.17437 0.81409 0.76626 0.29642 0.91475 0.86611 0.80277 -0.11115 -0.07210 0.19798 1.17434 0.81413 0.74740 0.56356 0.91742 0.92656 0.78069 0.09533 0.12924 0.24296 1.17491 0.81369 0.81648 0.36175 0.90609 0.68380 0.68750 0.11034 0.10579 0.08413 1.17446 0.81396 0.77607 0.32025 0.66699 0.95530 0.88075 0.02681 0.00813 0.20517 1.17434 0.81414 0.75165 0.53423 0.92007 0.93488 0.77911 0.03755 0.11371 0.24959 0.51084 0.23138 0.51061 0.21988 0.50842 0.23202 0.49265 0.18742 0.48801 0.17596</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">F F F F N C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.166013 -0.170550 -0.170576 -0.210744 -0.685862 0.346601 -0.462889 0.350491 -0.391631 0.255523 0.172103 -0.309267 0.257783 0.269511 0.259558 0.319927 0.336035</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">1.38329524e+00 5.78011077e-01 2.02799275e-03</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">3.5160 1.4692 0.0052</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8106</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.1859 -54.2588 -71.7176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3620 0.0041 0.0178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.4651 12.4619 -4.9968 7.3620 0.0041 0.0178</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.5352 9.8656 -0.0302 20.5175 19.4960 0.0375 -2.1518 -4.3049 0.0307 0.0406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1858.9704 -449.2290 -143.1537 71.7326 -0.6873 18.0311 0.0213 -0.7774 -0.1265 -353.2876 -343.3011 -131.8020 0.0989 -0.1484 -6.9536</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">-723.1145187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.956E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.928E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.5501419,9.2651533,-3.7150114,5.4734596,0.0030408,0.0132453</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H5F4N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3832952 0.5780111 0.002028</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.8970445"
                        y3="-1.12803157"
                        z3="-0.0027897">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000347169 0.001467821 0.000035966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025657 -0.000343441 -0.000724771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000097834 -0.000326922 0.000744145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000897880 -0.000248776 0.000004308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000261910 0.000540142 0.000013555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000292691 0.000191486 -0.000050616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000860871 0.000161340 0.000017281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000317695 -0.000964697 -0.000008205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000142617 0.000333627 0.000024363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000878359 -0.001083469 -0.000026122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.001406613 0.000894411 -0.000004040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000635960 -0.000455753 -0.000012459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000164279 -0.000237987 -0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000144286 0.000108410 -0.000000913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000073610 0.000166540 -0.000001028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024397 -0.000118679 -0.000006297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020100 -0.000084055 -0.000003343</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.60400367"
                        y3="0.82029362"
                        z3="1.12945645"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.60304144"
                        y3="0.82097104"
                        z3="-1.13283341"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.48060693"
                        y3="-0.62170776"
                        z3="0.00296271"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.4504965"
                        y3="1.92681179"
                        z3="0.0028654"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67255831"
                        y3="-0.14347687"
                        z3="-0.00059528"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1609628"
                        y3="0.99884395"
                        z3="0.00051855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.57319534"
                        y3="0.85496163"
                        z3="0.00176097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14221458"
                        y3="-1.4531134"
                        z3="-0.00082714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.15628762"
                        y3="0.07599915"
                        z3="-0.00168451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.07366748"
                        y3="-0.47970791"
                        z3="0.00173094"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26221335"
                        y3="-1.61445413"
                        z3="0.0005248"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.27773405"
                        y3="2.00255818"
                        z3="0.00057275"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.80314375"
                        y3="-2.32242961"
                        z3="-0.00178041"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.72296361"
                        y3="-2.60638105"
                        z3="0.00056398"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10820831"
                        y3="2.88269939"
                        z3="0.00355044"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45351359"
                        y3="1.76286354"
                        z3="0.00390345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.07521279999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136349</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H5F4N)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.89704"
                        y3="-1.12803"
                        z3="-0.00279"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.6040"
                        y3="0.82029"
                        z3="1.12946"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.60304"
                        y3="0.82097"
                        z3="-1.13283"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.48061"
                        y3="-0.62171"
                        z3="0.00296"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.4505"
                        y3="1.92681"
                        z3="0.00287"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67256"
                        y3="-0.14348"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.16096"
                        y3="0.99884"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5732"
                        y3="0.85496"
                        z3="0.00176"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14222"
                        y3="-1.45311"
                        z3="-0.00083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.15629"
                        y3="0.0760"
                        z3="-0.00169"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.07367"
                        y3="-0.47971"
                        z3="0.00173"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26221"
                        y3="-1.61445"
                        z3="0.00053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.27773"
                        y3="2.00256"
                        z3="0.00057"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.80314"
                        y3="-2.32243"
                        z3="-0.00178"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.72296"
                        y3="-2.60638"
                        z3="0.00056"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10821"
                        y3="2.8827"
                        z3="0.00355"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.45351"
                        y3="1.76286"
                        z3="0.0039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 5 F 4 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.07521279999997</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/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/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-2443.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=000136349-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136349</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">19 19 19 19 14 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 1 1 1 2 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001492 0.000496 0.006004 0.001755</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.219693e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">704.2040759084</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-2.897044"
                                 y3="-1.128032"
                                 z3="-0.00279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.604004"
                                 y3="0.820294"
                                 z3="1.129456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.603041"
                                 y3="0.820971"
                                 z3="-1.132833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.480607"
                                 y3="-0.621708"
                                 z3="0.002963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.450496"
                                 y3="1.926812"
                                 z3="0.002865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.672558"
                                 y3="-0.143477"
                                 z3="-0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.160963"
                                 y3="0.998844"
                                 z3="0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.573195"
                                 y3="0.854962"
                                 z3="0.001761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.142215"
                                 y3="-1.453113"
                                 z3="-0.000827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.156288"
                                 y3="0.075999"
                                 z3="-0.001685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.073667"
                                 y3="-0.479708"
                                 z3="0.001731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.262213"
                                 y3="-1.614454"
                                 z3="0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.277734"
                                 y3="2.002558"
                                 z3="0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.803144"
                                 y3="-2.32243"
                                 z3="-0.00178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.722964"
                                 y3="-2.606381"
                                 z3="0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.108208"
                                 y3="2.882699"
                                 z3="0.00355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.453514"
                                 y3="1.762864"
                                 z3="0.003903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 F 4 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.07521279999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.272406 0.000000 2.272014 2.262289 0.000000 6.397721 6.353806 6.354693 0.000000 6.158595 5.295428 5.296313 2.748833 0.000000 2.432631 2.436463 2.436983 4.180610 3.746942 0.000000 3.724919 2.991893 2.992632 3.694081 2.470444 1.414092 0.000000 4.890330 4.326880 4.327748 2.412214 1.385107 2.457701 1.419543 0.000000 2.773944 3.536428 3.536744 3.717000 4.259819 1.412944 2.470630 2.875734 0.000000 1.413652 1.426150 1.426207 5.679912 4.964674 1.499875 2.494253 3.809966 2.528769 0.000000 5.012815 4.984213 4.985038 1.414088 2.435845 2.766732 2.417551 1.425418 2.420260 4.266303 0.000000 4.187605 4.706391 4.707014 2.430396 3.735316 2.430455 2.835856 2.488921 1.413666 3.813632 1.395030 0.000000 4.081837 2.843177 2.843907 4.583874 2.729282 2.182053 1.095398 2.177824 3.458328 2.690836 3.419171 3.931185 0.000000 2.410603 3.794668 3.794717 4.609013 5.351846 2.182863 3.458377 3.967722 1.092035 2.753808 3.416384 2.183331 4.356786 0.000000 4.850773 5.633751 5.634328 2.651083 4.591203 3.435757 3.929058 3.464582 2.192925 4.716329 2.155396 1.093714 5.024451 2.542018 0.000000 6.413934 5.265560 5.266684 3.763555 1.015323 4.109795 2.709369 2.097131 4.885047 5.105244 3.362585 4.576036 2.543104 5.964006 5.502583 0.000000 6.977601 6.232883 6.233874 2.384726 1.016329 4.545176 3.380034 2.088035 4.824085 5.857937 2.633080 4.025927 3.738940 5.899898 4.699480 1.750394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H5F4N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.853033"
                                 y3="1.121883"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.526922"
                                 y3="-0.821836"
                                 z3="1.131257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.527942"
                                 y3="-0.821522"
                                 z3="-1.131032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.5321"
                                 y3="0.720745"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.544134"
                                 y3="-1.844407"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.61262"
                                 y3="0.174126"
                                 z3="-0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.239616"
                                 y3="-0.954302"
                                 z3="-0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.649285"
                                 y3="-0.787163"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.103936"
                                 y3="1.492325"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.092532"
                                 y3="-0.069775"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.127691"
                                 y3="0.555575"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.297643"
                                 y3="1.676793"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.182478"
                                 y3="-1.96511"
                                 z3="-0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.779104"
                                 y3="2.350631"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.741982"
                                 y3="2.676179"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.217648"
                                 y3="-2.805806"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.544314"
                                 y3="-1.66395"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 F 4 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.07521279999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9012974 0.5266775 0.4479774</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= 3403 NPrTT= 18033 LenC2= 3149 LenP2D= 11307.</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= 130 RedAO= T EigKep= 5.35D-04 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17.</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">-722.917607791496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.933831073203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016223281707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.105646989513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171815916310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.112261781441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006614791928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.113941393517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001679612076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114377843975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436450457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114412625817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034781842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114413275666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000649849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519003890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105728224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519124673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519130971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519212151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519216175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519216308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519216334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.114519216332</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">-723.114519216</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.198861250799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.113520354439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.663156342347e+02</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=37451906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71056 IEndB=       71056 NGot=   402653184 MDV=   366325259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325259 LenY=   366307918</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=   8515 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652880 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=37386122.</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= 8515 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 7.08D-15 1.85D-09 XBig12= 2.43D+02 8.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 6.57D+01 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 3.74D-01 9.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 2.64D-04 2.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 7.18D-08 4.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 7.41D-12 3.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 1.41D-15 4.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 260 with 54 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 83.04 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">109.802 7.444 97.710 -0.004 0.001 41.597</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">214.728 17.917 207.232 -0.008 0.003 64.616</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">PT440.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T19:43:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-24.30569 -24.29805 -24.29802 -24.29462 -14.03378 -10.15093 -10.00448 -9.98592 -9.95071 -9.93600 -9.93591 -9.93127 -1.18402 -1.12172 -1.11112 -1.10300 -0.87099 -0.80440 -0.73090 -0.69889 -0.64085 -0.59577 -0.57408 -0.52941 -0.52018 -0.51106 -0.49705 -0.48957 -0.46220 -0.43419 -0.41599 -0.41388 -0.39129 -0.38725 -0.38381 -0.37026 -0.36267 -0.35677 -0.34585 -0.34046 -0.33889 -0.32976 -0.30344 -0.24945 -0.20169</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.07474 -0.04967 0.01548 0.03170 0.04337 0.04918 0.05859 0.09827 0.10565 0.10991 0.13642 0.14910 0.17152 0.18601 0.20548 0.20849 0.24223 0.24607 0.26989 0.28243 0.28938 0.30832 0.31317 0.34216 0.34643 0.36080 0.36852 0.37232 0.38282 0.38518 0.39517 0.41220 0.41567 0.42887 0.44484 0.47951 0.49349 0.51507 0.53347 0.59728 0.62538 0.63931 0.68122 0.69750 0.75827 0.77048 0.77114 0.82423 0.87161 0.87378 0.88832 0.89121 0.91847 0.94450 0.95788 0.95817 0.98570 1.00702 1.02794 1.05121 1.08494 1.09322 1.11778 1.13940 1.16976 1.22663 1.29612 1.38952 1.43070 1.76099 1.86431 1.91665 2.18703 22.18995 22.39771 22.50921 22.55337 22.60274 22.67030 22.74658 31.46869 52.89715 52.93843 52.97060 53.06386</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">F F F F N C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.166012 -0.170549 -0.170573 -0.210743 -0.685836 0.346567 -0.462913 0.350484 -0.391618 0.255519 0.172112 -0.309269 0.257801 0.269514 0.259564 0.319926 0.336028</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">F F F F N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.166012 -0.170549 -0.170573 -0.210743 -0.029883 0.346567 -0.205112 0.350484 -0.122105 0.255519 0.172112 -0.049705</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">-1.39262762e+00 -5.55131271e-01 5.56922671e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.09801968e+02 7.44378974e+00 9.77100341e+01 -3.53317033e-03 7.92602073e-04 4.15966818e+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">-10.8836 -3.0813 -0.0011 -0.0008 -0.0007 4.4427 19.3007 91.3294 155.9550</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">9.5998 91.3239 155.9545 180.1832 258.7394 277.6744 293.1968 329.3637 362.6528 403.9270 430.8738 434.6318 475.6770 487.9387 516.8311 555.8700 585.0996 633.9821 667.7953 716.7100 746.3629 805.4511 859.1770 893.0149 927.2852 976.4940 1007.0309 1010.7998 1075.7613 1126.7758 1177.4059 1248.4797 1276.8126 1333.1073 1415.1573 1450.1374 1518.3649 1597.5720 1625.6358 1652.9046 3148.2709 3169.3816 3192.6596 3568.2437 3709.5516</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">8.5503 11.9874 8.4891 5.3072 6.4614 5.4364 10.0179 12.3472 3.5668 1.3606 3.0457 6.0253 1.2846 4.6441 9.8999 5.4824 9.4054 5.8468 10.2678 3.5014 5.8409 1.3632 1.5862 6.8344 1.3443 10.6818 5.9725 2.1282 2.2501 1.6788 2.4662 2.4989 1.4420 2.9245 8.6588 4.5723 4.0240 6.7163 1.6253 2.6207 1.0923 1.0897 1.0967 1.0451 1.1045</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0005 0.0589 0.1216 0.1015 0.2549 0.2470 0.5074 0.7892 0.2764 0.1308 0.3332 0.6706 0.1713 0.6515 1.5580 0.9981 1.8971 1.3846 2.6978 1.0597 1.9170 0.5211 0.6899 3.2112 0.6810 6.0011 3.5685 1.2811 1.5342 1.2558 2.0144 2.2949 1.3851 3.0621 10.2169 5.6650 5.4659 10.0995 2.5306 4.2186 6.3790 6.4490 6.5865 7.8403 8.9552</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.5761 0.6901 2.3748 1.9614 3.1648 7.2715 1.0207 1.9760 33.8446 83.1465 16.6023 6.2752 191.8248 9.7417 9.0409 0.2537 20.3120 3.7360 2.1042 0.2241 8.7173 64.2874 53.4438 61.6536 5.0415 226.1271 194.0925 21.0719 59.8524 51.9887 100.5499 155.3828 4.5277 145.7821 7.0845 81.7998 112.4781 18.0535 8.7028 242.0017 3.0876 1.0356 0.7431 106.8185 39.5913</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">9 9 9 9 7 6 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 -0.30 0.04 0.27 0.16 -0.04 -0.27 0.16 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.21 0.00 0.00 -0.32 0.00 0.00 0.28 0.00 0.00 0.35 0.00 0.00 -0.40 0.00 0.00 -0.23 0.00 0.00 0.15 -0.30 0.01 0.09 0.30 -0.01 0.09 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.28 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.28 0.00 0.00 -0.38 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.18 -0.26 0.16 0.00 0.24 0.08 -0.01 0.24 0.08 0.01 0.02 0.15 0.00 -0.26 0.08 0.00 -0.02 -0.24 0.00 -0.11 -0.19 0.00 -0.11 -0.05 0.00 0.06 -0.21 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 0.09 -0.08 0.00 -0.20 -0.23 0.00 0.13 -0.27 0.00 0.18 -0.04 0.00 -0.41 0.03 0.00 -0.23 0.23 0.00 0.00 0.00 0.01 0.13 -0.01 0.01 -0.13 0.01 0.01 0.00 0.00 0.20 0.00 0.00 -0.30 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 0.41 0.00 0.00 -0.39 0.00 0.00 -0.32 0.00 0.00 -0.33 0.00 0.00 -0.38 0.00 0.00 0.11 0.23 0.01 0.03 -0.23 -0.01 0.03 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 -0.32 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 -0.19 0.00 0.00 -0.44 0.00 0.00 0.28 0.00 0.00 -0.18 0.00 0.00 0.47 0.00 0.00 0.26 -0.17 0.04 0.00 -0.06 -0.01 0.00 -0.06 -0.01 0.00 0.06 0.32 0.00 0.25 -0.26 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.03 -0.01 0.00 -0.06 -0.02 0.00 0.01 -0.02 0.00 0.05 -0.04 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.03 -0.05 0.00 0.55 -0.16 0.00 0.19 -0.59 0.00 0.26 -0.09 0.00 0.26 -0.04 -0.04 0.26 -0.04 0.04 -0.32 0.16 0.00 0.06 -0.14 0.00 0.02 0.04 0.00 -0.12 0.12 0.00 -0.17 0.06 0.00 -0.15 0.01 0.00 0.14 -0.02 0.00 -0.30 0.03 0.00 -0.19 -0.03 0.00 -0.20 0.09 0.00 -0.24 0.09 0.00 -0.13 0.00 0.00 0.31 -0.06 0.00 0.01 -0.42 0.00 0.42 -0.11 0.00 -0.15 0.27 0.16 -0.15 0.27 -0.16 0.06 0.22 0.00 -0.21 -0.12 0.00 -0.01 -0.10 0.00 -0.02 -0.16 0.00 -0.07 -0.20 0.00 0.01 -0.14 0.00 0.04 0.11 0.00 0.01 -0.15 0.00 0.03 -0.19 0.00 0.01 -0.15 0.00 0.01 -0.14 0.00 -0.02 -0.21 0.00 -0.37 -0.17 0.00 -0.19 0.03 0.00 0.00 0.00 0.16 0.11 0.07 -0.01 -0.11 -0.07 -0.01 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 0.10 0.00 0.00 -0.05 -0.02 -0.03 0.01 0.02 0.03 0.01 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.95 0.00 0.00 0.19 0.00 0.00 -0.10 -0.02 -0.07 0.03 0.02 0.07 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.22 0.00 0.00 -0.18 0.00 0.00 -0.59 0.00 0.00 0.04 0.00 0.00 -0.55 0.00 0.00 0.06 0.00 0.00 -0.42 -0.05 -0.14 0.00 -0.01 0.12 0.18 -0.01 0.12 -0.18 -0.13 -0.13 0.00 0.20 0.06 0.00 0.01 -0.17 0.00 -0.07 -0.04 0.00 -0.01 0.19 0.00 0.08 -0.15 0.00 -0.01 -0.11 0.00 -0.06 0.17 0.00 0.09 0.09 0.00 -0.27 -0.12 -0.01 0.18 -0.23 0.00 0.33 0.20 -0.01 0.47 0.15 0.00 0.15 -0.22 0.00 0.00 0.00 -0.04 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.98 0.00 0.00 0.16 -0.05 0.16 -0.10 0.05 -0.16 -0.10 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.24 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 0.40 0.00 0.00 -0.46 0.00 0.00 -0.05 0.00 0.00 0.59 0.17 0.34 0.00 -0.15 -0.09 -0.16 -0.15 -0.09 0.16 -0.20 0.03 0.00 0.12 0.14 0.00 0.10 -0.21 0.00 0.09 -0.18 0.00 0.10 0.11 0.00 0.02 -0.32 0.00 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               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="-2.897044"
                        y3="-1.128032"
                        z3="-0.00279">
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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>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000295198 0.000173146 -0.000050466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000819902 0.000171301 0.000017498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000295824 -0.000981468 -0.000008242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000164607 0.000349465 0.000024434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000870101 -0.001083724 -0.000025916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.001427420 0.000894240 -0.000003957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000670952 -0.000461541 -0.000012801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000149002 -0.000217340 -0.000001793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000148531 0.000104838 -0.000001109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000080351 0.000162372 -0.000000947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000032226 -0.000122845 -0.000006471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000030575 -0.000105438 -0.000002686</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.604004"
                        y3="0.820294"
                        z3="1.129456"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.603041"
                        y3="0.820971"
                        z3="-1.132833"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.480607"
                        y3="-0.621708"
                        z3="0.002963"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.450496"
                        y3="1.926812"
                        z3="0.002865"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.672558"
                        y3="-0.143477"
                        z3="-0.000595"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.160963"
                        y3="0.998844"
                        z3="0.000519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.573195"
                        y3="0.854962"
                        z3="0.001761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.142215"
                        y3="-1.453113"
                        z3="-0.000827"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.156288"
                        y3="0.075999"
                        z3="-0.001685"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.073667"
                        y3="-0.479708"
                        z3="0.001731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.262213"
                        y3="-1.614454"
                        z3="0.000525"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.277734"
                        y3="2.002558"
                        z3="0.000573"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.803144"
                        y3="-2.32243"
                        z3="-0.00178"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.722964"
                        y3="-2.606381"
                        z3="0.000564"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.108208"
                        y3="2.882699"
                        z3="0.00355"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.453514"
                        y3="1.762864"
                        z3="0.003903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.07521279999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,7,6,11,8,10,4,1,2,3,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17FFFFNC3C3C3C3CC3C3HHHHH/rB:;;;;;s6;s5s7;s6;s1s2s3s6;s4s8;s9s11;s7;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
