<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000010892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="2.7341" y3="0.0000" z3="0.0002"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.7343"
                        y3="-0.0002"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.3949"
                        y3="0.0000"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.3949"
                        y3="0.0000"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6975"
                        y3="-1.2080"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6973"
                        y3="-1.2080"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6975"
                        y3="1.2080"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6975"
                        y3="1.2081"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.2409"
                        y3="-2.1483"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.2405"
                        y3="-2.1483"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2408"
                        y3="2.1483"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.2407"
                        y3="2.1485"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 F 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.0610064</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/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-385.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=000010892.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000010892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">19 19 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 1 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 3 4 4 5 5 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">3 4 5 7 6 8 6 9 10 8 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.3392 1.3394 1.3949 1.3949 1.395 1.3949 1.3948 1.086 1.0859 1.395 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">5 7 7 6 8 8 6 9 9 5 10 10 8 11 11 7 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">119.9986 119.9986 120.0028 119.9972 120.0051 119.9977 119.9986 119.9777 120.0236 120.0057 119.9798 120.0145 120.0027 119.9823 120.015 119.9924 119.9916 120.016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">6 9 6 9 8 11 8 11 5 10 5 10 7 12 7 12 4 10 4 10 4 12 4 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">179.9899 -0.0135 0.0095 -179.9939 -179.9852 0.0087 -0.0047 179.9892 -179.9804 0.0148 0.0047 180.0 179.9852 -0.0087 0.0 -179.9939 -0.0095 179.9953 179.9939 -0.0013 0.0 179.9939 -179.9939 0.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">64</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1596 NPrTT= 8436 LenC2= 1551 LenP2D= 6037.</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= 88 RedAO= T EigKep= 6.29D-04 NBF= 88</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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 3 out of a maximum of 64</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="30">0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15336 0.16000 0.16000 0.16000 0.19163 0.22000 0.23011 0.25000 0.25000 0.35277 0.35280 0.35286 0.35573 0.39809 0.42389 0.42397 0.46469 0.46482 0.47340 0.55731 0.57362</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-3.38990507D-05 EMin= 2.15520625D-02</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">0.00273541 0.00000829 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000541 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="54">2.65450 2.65453 2.66260 2.66257 2.66257 2.66255 2.66921 2.06862 2.06863 2.66920 2.06863 2.06861 2.07071 2.07073 2.14175 2.07070 2.07071 2.14177 2.07072 2.09739 2.11507 2.07070 2.09739 2.11510 2.07072 2.09741 2.11506 2.07072 2.09741 2.11506 -3.14150 0.00012 -0.00011 3.14151 3.14146 -0.00007 0.00006 -3.14147 3.14141 -0.00011 -0.00003 -3.14156 -3.14146 0.00008 -0.00002 3.14152 0.00009 -3.14157 -3.14153 -0.00001 0.00000 -3.14153 3.14153 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="54">0.00198 0.00197 -0.00185 -0.00184 -0.00184 -0.00183 0.00003 -0.00086 -0.00087 0.00004 -0.00087 -0.00086 -0.00036 -0.00037 0.00073 -0.00036 -0.00036 0.00072 -0.00036 -0.00007 0.00044 -0.00036 -0.00007 0.00043 -0.00036 -0.00007 0.00044 -0.00037 -0.00007 0.00044 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="54">0.00834 0.00832 -0.00089 -0.00088 -0.00089 -0.00088 0.00061 0.00008 0.00009 0.00059 0.00009 0.00008 -0.00279 -0.00279 0.00558 -0.00278 -0.00280 0.00558 -0.00279 0.00055 0.00224 -0.00279 0.00054 0.00225 -0.00279 0.00054 0.00226 -0.00278 0.00053 0.00226 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="54">-0.00023 -0.00023 -0.00315 -0.00313 -0.00312 -0.00311 0.00048 -0.00251 -0.00253 0.00051 -0.00252 -0.00251 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00144 0.00144 0.00002 -0.00143 0.00142 0.00001 -0.00145 0.00144 0.00000 -0.00144 0.00144 -0.00013 -0.00016 0.00017 0.00013 0.00020 0.00011 -0.00009 -0.00018 0.00026 0.00015 0.00003 -0.00008 -0.00018 -0.00011 0.00005 0.00011 -0.00013 -0.00002 -0.00009 0.00002 -0.00001 -0.00008 0.00008 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="54">0.00811 0.00809 -0.00403 -0.00401 -0.00401 -0.00399 0.00109 -0.00243 -0.00244 0.00110 -0.00243 -0.00242 -0.00278 -0.00279 0.00557 -0.00277 -0.00278 0.00555 -0.00278 -0.00090 0.00368 -0.00277 -0.00089 0.00366 -0.00279 -0.00091 0.00369 -0.00278 -0.00091 0.00369 -0.00011 -0.00013 0.00015 0.00012 0.00017 0.00010 -0.00009 -0.00016 0.00021 0.00011 0.00001 -0.00009 -0.00015 -0.00010 0.00005 0.00010 -0.00010 -0.00001 -0.00008 0.00002 -0.00002 -0.00006 0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="54">2.66261 2.66262 2.65857 2.65856 2.65856 2.65856 2.67030 2.06619 2.06619 2.67030 2.06619 2.06619 2.06793 2.06794 2.14732 2.06793 2.06793 2.14732 2.06793 2.09650 2.11875 2.06793 2.09650 2.11876 2.06793 2.09650 2.11876 2.06793 2.09650 2.11876 3.14157 -0.00002 0.00004 -3.14155 -3.14156 0.00002 -0.00003 3.14156 -3.14157 0.00000 -0.00002 3.14154 3.14158 -0.00002 0.00004 -3.14156 -0.00001 -3.14158 3.14158 0.00002 -0.00001 3.14159 3.14159 0.00000</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">0.001978 0.000710 0.007886 0.002736</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">-4.467137e-05</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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 3 4 4 5 5 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">3 4 5 7 6 8 6 9 10 8 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.4047 1.4047 1.409 1.409 1.409 1.409 1.4125 1.0947 1.0947 1.4125 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =    0.002|-DE/DX =    0.002|-DE/DX =   -0.0018|-DE/DX =   -0.0018|-DE/DX =   -0.0018|-DE/DX =   -0.0018|-DE/DX =    0.0|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =    0.0|-DE/DX =   -0.0009|-DE/DX =   -0.0009</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">5 7 7 6 8 8 6 9 9 5 10 10 8 11 11 7 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">118.643 118.644 122.713 118.6423 118.6432 122.7146 118.6434 120.1719 121.1848 118.6424 120.1714 121.1862 118.6434 120.1725 121.1841 118.6432 120.1726 121.1842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0007|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0007|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">6 9 6 9 8 11 8 11 5 10 5 10 7 12 7 12 4 10 4 10 4 12 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">180.0051 0.0067 -0.0062 -180.0046 -180.0079 -0.0043 0.0034 180.007 -180.0104 -0.0064 -0.0018 180.0021 180.0076 0.0043 -0.0009 -180.0042 0.0053 -179.9987 180.0036 -0.0004 0.0002 180.0035 179.9966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.7341" y3="0.0000" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.7343"
                                 y3="-0.0002"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.3949"
                                 y3="0.0000"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.3949"
                                 y3="0.0000"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6975"
                                 y3="-1.2080"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6973"
                                 y3="-1.2080"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6975"
                                 y3="1.2080"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6975"
                                 y3="1.2081"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.2409"
                                 y3="-2.1483"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.2405"
                                 y3="-2.1483"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.2408"
                                 y3="2.1483"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.2407"
                                 y3="2.1485"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.0610064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 5.468400 0.000000 1.339200 4.129200 0.000000 4.129000 1.339400 2.789800 0.000000 2.367911 3.638136 1.394859 2.416072 0.000000 3.637825 2.368153 2.415898 1.394959 1.394800 0.000000 2.367911 3.638269 1.394859 2.416072 2.416000 2.789717 0.000000 3.638047 2.368236 2.416122 1.394945 2.789904 2.416100 1.395000 0.000000 2.616264 4.518468 2.153813 3.400387 1.086024 2.154248 3.400005 3.875928 0.000000 4.518035 2.616443 3.400077 2.153841 2.154068 1.085924 3.875641 3.400040 2.481400 0.000000 2.616321 4.518570 2.153820 3.400310 3.399989 3.875691 1.085974 2.154294 4.296600 4.961615 0.000000 4.518306 2.616821 3.400359 2.154026 3.875914 3.400202 2.154335 1.086010 4.961938 4.296800 2.481500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.7005989 1.4026187 1.1256542</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-9.92758 -9.92724 -9.92723 -1.14567 -1.14542 -0.81011 -0.71075 -0.69567 -0.59332 -0.57028 -0.51186 -0.49197 -0.47390 -0.42555 -0.41954 -0.41189 -0.40320 -0.38815 -0.38338 -0.33187 -0.32086 -0.31020 -0.25388 -0.22431</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.05915 -0.04022 0.06252 0.07187 0.09252 0.13436 0.14303 0.14685 0.15194 0.18546 0.21024 0.24053 0.25203 0.29148 0.29815 0.31248 0.31905 0.33890 0.36184 0.36204 0.37661 0.38250 0.39136 0.39390 0.42217 0.42715 0.45999 0.48751 0.51594 0.53724 0.61906 0.62223 0.63513 0.69712 0.84973 0.86528 0.86690 0.89661 0.90805 0.92129 0.93895 0.95594 0.97280 1.06079 1.14336 1.15648 1.17729 1.27610 1.42470 1.88972 1.98027 22.21714 22.46056 22.53842 22.58708 22.63690 22.75173 52.96760 53.00201</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="88">O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="88">-24.29139 -24.29137 -9.99820 -9.99817 -9.92762 -9.92758 -9.92724 -9.92723 -1.14567 -1.14542 -0.81011 -0.71075 -0.69567 -0.59332 -0.57028 -0.51186 -0.49197 -0.47390 -0.42555 -0.41954 -0.41189 -0.40320 -0.38815 -0.38338 -0.33187 -0.32086 -0.31020 -0.25388 -0.22431 -0.05915 -0.04022 0.06252 0.07187 0.09252 0.13436 0.14303 0.14685 0.15194 0.18546 0.21024 0.24053 0.25203 0.29148 0.29815 0.31248 0.31905 0.33890 0.36184 0.36204 0.37661 0.38250 0.39136 0.39390 0.42217 0.42715 0.45999 0.48751 0.51594 0.53724 0.61906 0.62223 0.63513 0.69712 0.84973 0.86528 0.86690 0.89661 0.90805 0.92129 0.93895 0.95594 0.97280 1.06079 1.14336 1.15648 1.17729 1.27610 1.42470 1.88972 1.98027 22.21714 22.46056 22.53842 22.58708 22.63690 22.75173 52.96760 53.00201</array>
                     <matrix cols="88"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="88">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="88">1.13092 0.86136 1.02430 0.90602 1.11737 1.43273 1.39547 0.31468 0.48997 0.49611 1.13092 0.86136 1.02431 0.90606 1.11728 1.43271 1.39548 0.31477 0.48999 0.49614 1.17440 0.81405 0.78153 0.25764 0.70537 0.98024 0.85182 0.02666 -0.08983 0.18524 1.17440 0.81405 0.78151 0.25789 0.70528 0.98017 0.85179 0.02664 -0.08978 0.18528 1.17432 0.81418 0.75241 0.51643 0.92482 0.93536 0.78639 0.05715 0.12164 0.24928 1.17432 0.81418 0.75242 0.51640 0.92482 0.93538 0.78637 0.05713 0.12165 0.24929 1.17432 0.81418 0.75241 0.51648 0.92476 0.93537 0.78638 0.05716 0.12164 0.24932 1.17432 0.81418 0.75241 0.51652 0.92473 0.93535 0.78634 0.05717 0.12162 0.24931 0.51348 0.22648 0.51353 0.22641 0.51350 0.22645 0.51349 0.22648</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0011 0.0001 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0011</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.5907 -36.5025 -46.6537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0012 0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3418 8.7465 -1.4047 -0.0012 0.0002 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0094 0.0021 0.0034 0.0005 0.0017 -0.0020 0.0007 -0.0007 0.0019 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-791.3760 -247.0428 -46.8501 -0.0076 -0.0009 -0.0061 0.0028 -0.0016 0.0023 -146.2650 -123.0969 -63.2446 0.0010 0.0007 0.0000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.78639"
                                 y3="0.000069"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.786298"
                                 y3="-0.000056"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.38169"
                                 y3="0.000045"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.381582"
                                 y3="-0.000019"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.706311"
                                 y3="-1.236526"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.706174"
                                 y3="-1.236557"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.706255"
                                 y3="1.23657"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.706225"
                                 y3="1.236532"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.27315"
                                 y3="-2.1730"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.272998"
                                 y3="-2.173052"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.273038"
                                 y3="2.173085"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.273057"
                                 y3="2.173009"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.0610064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 5.572688 0.000000 1.404701 4.167987 0.000000 4.167972 1.404716 2.763271 0.000000 2.419896 3.705020 1.408986 2.426571 0.000000 3.705031 2.419886 2.426595 1.408972 1.412486 0.000000 2.419897 3.705019 1.408974 2.426564 2.473096 2.848037 0.000000 3.705024 2.419887 2.426579 1.408959 2.848029 2.473089 1.412479 0.000000 2.648042 4.604433 2.175754 3.430663 1.094665 2.189669 3.456377 3.942440 0.000000 4.604464 2.648016 3.430702 2.175744 2.189691 1.094674 3.942457 3.456370 2.546148 0.000000 2.648062 4.604426 2.175755 3.430654 3.456388 3.942453 1.094670 2.189660 4.346085 5.036983 0.000000 4.604431 2.648039 3.430664 2.175737 3.942439 3.456371 2.189656 1.094664 5.036960 4.346061 2.546094 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.4676713 1.3611617 1.0898472</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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1596 NPrTT= 8436 LenC2= 1549 LenP2D= 6008.</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= 88 RedAO= T EigKep= 7.13D-04 NBF= 88</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12.</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">-430.127361744277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.157588944141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030227199864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.218595854602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061006910461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222052026654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003456172052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222906383204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000854356550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.223017485668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111102464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.223018247944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000762276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901549927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116698017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901654857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901623712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901675207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901675427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901675481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.222901675480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-430.222901675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.287133594139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.692405655636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.930753948066e+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=8623382.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       42862 IEndB=       42862 NGot=   939524096 MDV=   931811749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811749 LenY=   931803564</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=   3916 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">4.35835105e-04 3.13455977e-05 -3.02853466e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">9 9 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050138822 0.000000228 -0.000000104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049943780 -0.000000807 -0.000001668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043072211 0.000022235 0.000018964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042997929 0.000013590 0.000005666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007502460 -0.010214821 -0.000017571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007528767 -0.010126194 0.000000654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007339160 0.010199661 -0.000005557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007393290 0.010136334 -0.000001206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003573303 -0.004656389 0.000000219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621797 -0.004711171 0.000003276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003598187 0.004682979 -0.000002029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590014 0.004654355 -0.000000644</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050138822</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016233254</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">-430.230537917596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230938286223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400368627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230948333838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010047615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.231078036165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129702327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.231079516853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001480688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944378371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135138482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944490492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944483709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944502946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944503077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944503140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944503140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-430.230944503</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">4.281837985586e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.680050617296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.872854578083e+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=8623382.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       42862 IEndB=       42862 NGot=   939524096 MDV=   931811749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811749 LenY=   931803564</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=   3916 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="88">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="88">O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="88">-24.283993 -24.283988 -10.004657 -10.004632 -9.938696 -9.938652 -9.938370 -9.938364 -1.113834 -1.113590 -0.809390 -0.713200 -0.695526 -0.592421 -0.566090 -0.505532 -0.476430 -0.464474 -0.423470 -0.410471 -0.409571 -0.392483 -0.384443 -0.375185 -0.328096 -0.319460 -0.316692 -0.258121 -0.229802 -0.068285 -0.050673 0.036026 0.042320 0.078079 0.121240 0.128634 0.135389 0.144081 0.180939 0.199119 0.217033 0.250921 0.280903 0.302547 0.310891 0.318918 0.329419 0.339143 0.358077 0.372259 0.381469 0.381865 0.383641 0.405497 0.421247 0.457476 0.468646 0.501451 0.532520 0.592284 0.610973 0.629273 0.691560 0.858537 0.860159 0.860843 0.878870 0.900745 0.920626 0.942943 0.959125 0.969175 1.044476 1.133876 1.141030 1.153431 1.279596 1.409569 1.874595 1.957258 22.210147 22.444194 22.533040 22.569901 22.626384 22.726678 52.964526 52.994796</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="88">37.167780 37.167923 15.956708 15.959373 15.952863 15.957686 15.954964 15.955658 3.665889 3.671398 1.611334 1.627904 2.028910 1.511088 2.019836 1.734672 2.709445 1.599081 1.417763 1.186624 1.925859 2.539214 1.990979 2.221621 3.041544 2.104713 2.338214 1.143712 1.929145 1.396668 1.840830 2.305719 2.769344 1.902723 1.852246 1.257345 1.333730 1.433085 1.304829 0.926038 1.867386 1.255713 1.281504 1.140035 1.304265 1.383617 1.965321 1.996706 1.419118 1.483212 1.419905 1.981065 2.531231 2.428275 2.195447 1.469780 2.165108 2.067158 1.994441 3.201466 2.731793 1.978937 2.367221 2.772717 3.404474 2.977547 2.960843 3.380024 2.921780 3.134615 2.993833 3.072278 3.258683 2.734564 3.275212 2.522044 2.699274 2.844153 6.404073 6.448140 57.407682 57.404114 57.407505 57.392780 57.394498 57.382036 135.437516 135.432651</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.281837985586D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT123.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T23:20:27.000+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="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 C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.168938 -0.169026 0.312885 0.312767 -0.331974 -0.331936 -0.332005 -0.331954 0.260035 0.260065 0.260045 0.260037</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="24">-9.93865 -9.93837 -9.93836 -1.11383 -1.11359 -0.80939 -0.71320 -0.69553 -0.59242 -0.56609 -0.50553 -0.47643 -0.46447 -0.42347 -0.41047 -0.40957 -0.39248 -0.38444 -0.37518 -0.32810 -0.31946 -0.31669 -0.25812 -0.22980</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.06829 -0.05067 0.03603 0.04232 0.07808 0.12124 0.12863 0.13539 0.14408 0.18094 0.19912 0.21703 0.25092 0.28090 0.30255 0.31089 0.31892 0.32942 0.33914 0.35808 0.37226 0.38147 0.38187 0.38364 0.40550 0.42125 0.45748 0.46865 0.50145 0.53252 0.59228 0.61097 0.62927 0.69156 0.85854 0.86016 0.86084 0.87887 0.90075 0.92063 0.94294 0.95913 0.96917 1.04448 1.13388 1.14103 1.15343 1.27960 1.40957 1.87460 1.95726 22.21015 22.44419 22.53304 22.56990 22.62638 22.72668 52.96453 52.99480</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="88">O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="88">-24.28399 -24.28399 -10.00466 -10.00463 -9.93870 -9.93865 -9.93837 -9.93836 -1.11383 -1.11359 -0.80939 -0.71320 -0.69553 -0.59242 -0.56609 -0.50553 -0.47643 -0.46447 -0.42347 -0.41047 -0.40957 -0.39248 -0.38444 -0.37518 -0.32810 -0.31946 -0.31669 -0.25812 -0.22980 -0.06829 -0.05067 0.03603 0.04232 0.07808 0.12124 0.12863 0.13539 0.14408 0.18094 0.19912 0.21703 0.25092 0.28090 0.30255 0.31089 0.31892 0.32942 0.33914 0.35808 0.37226 0.38147 0.38187 0.38364 0.40550 0.42125 0.45748 0.46865 0.50145 0.53252 0.59228 0.61097 0.62927 0.69156 0.85854 0.86016 0.86084 0.87887 0.90075 0.92063 0.94294 0.95913 0.96917 1.04448 1.13388 1.14103 1.15343 1.27960 1.40957 1.87460 1.95726 22.21015 22.44419 22.53304 22.56990 22.62638 22.72668 52.96453 52.99480</array>
                        <matrix cols="88"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.3886 -35.7525 -46.9609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.0002 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.6879 9.9482 -1.2602 -0.0004 -0.0002 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0065 -0.0005 -0.0007 -0.0018 -0.0006 0.0014 -0.0021 -0.0003 -0.0011 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-828.6398 -251.8287 -47.3254 -0.0087 -0.0073 -0.0044 -0.0008 -0.0050 0.0001 -148.9492 -127.5957 -65.1700 -0.0003 -0.0018 -0.0015</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">-430.2309445</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.553E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.001349</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4592698,7.3962076,-0.9369378,-0.0002736,-0.0001813,-0.0001195</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H4F2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000309 0.0000108 0.0000092</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="2.7863904"
                        y3="0.00006893"
                        z3="-0.00006467">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.001977838 0.000000700 0.000005023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001971473 0.000000730 0.000005651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.004657165 -0.000007909 -0.000015517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.004634646 -0.000007555 -0.000007838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.001608870 0.000501710 0.000009989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.001605313 0.000493428 -0.000002459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.001614387 -0.000493154 0.000002141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001605306 -0.000488841 0.000000633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000236318 0.000867272 0.000000486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000241541 0.000871867 -0.000000660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000237299 -0.000870922 0.000001674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000235592 -0.000867327 0.000000877</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.78629774"
                        y3="-0.00005568"
                        z3="-0.00016212"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.3816896"
                        y3="0.00004483"
                        z3="0.00007746"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.38158187"
                        y3="-0.00001925"
                        z3="0.00002809"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70631145"
                        y3="-1.23652552"
                        z3="0.000012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70617443"
                        y3="-1.23655728"
                        z3="0.00004478"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70625475"
                        y3="1.23657016"
                        z3="0.00004571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70622459"
                        y3="1.23653199"
                        z3="0.00001824"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.27314964"
                        y3="-2.1730004"
                        z3="-0.00003602"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27299792"
                        y3="-2.17305199"
                        z3="0.00001712"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.27303754"
                        y3="2.17308483"
                        z3="-0.00001673"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.27305683"
                        y3="2.17300938"
                        z3="-0.00006385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.0610064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000010892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-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">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H4F2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.78639"
                        y3="0.00007"
                        z3="-0.00007"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.7863"
                        y3="-0.00006"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.38169"
                        y3="0.00005"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.38158"
                        y3="-0.00002"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70631"
                        y3="-1.23653"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70617"
                        y3="-1.23656"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70626"
                        y3="1.23657"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70623"
                        y3="1.23653"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.27315"
                        y3="-2.1730"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.2730"
                        y3="-2.17305"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.27304"
                        y3="2.17308"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.27306"
                        y3="2.17301"
                        z3="-0.00006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <formula concise="C 6 H 4 F 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.0610064</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/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24615.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=000010892-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000010892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">19 19 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 1 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.004658 0.001349 0.008631 0.003508</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">-4.776088e-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">334.3504192822</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="2.78639"
                                 y3="0.000069"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.786298"
                                 y3="-0.000056"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.38169"
                                 y3="0.000045"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.381582"
                                 y3="-0.000019"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.706311"
                                 y3="-1.236526"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.706174"
                                 y3="-1.236557"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.706255"
                                 y3="1.23657"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.706225"
                                 y3="1.236532"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.27315"
                                 y3="-2.1730"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.272998"
                                 y3="-2.173052"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.273038"
                                 y3="2.173085"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.273057"
                                 y3="2.173009"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.0610064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 5.572688 0.000000 1.404700 4.167988 0.000000 4.167972 1.404716 2.763272 0.000000 2.419896 3.705020 1.408987 2.426571 0.000000 3.705030 2.419886 2.426594 1.408972 1.412485 0.000000 2.419896 3.705020 1.408974 2.426565 2.473096 2.848037 0.000000 3.705024 2.419887 2.426580 1.408959 2.848030 2.473089 1.412480 0.000000 2.648042 4.604433 2.175754 3.430663 1.094664 2.189669 3.456376 3.942440 0.000000 4.604464 2.648016 3.430702 2.175744 2.189691 1.094675 3.942457 3.456370 2.546148 0.000000 2.648062 4.604427 2.175755 3.430654 3.456389 3.942453 1.094670 2.189661 4.346085 5.036984 0.000000 4.604430 2.648039 3.430664 2.175736 3.942439 3.456370 2.189656 1.094663 5.036960 4.346061 2.546095 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H4F2</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="-2.786345"
                                 y3="0.000004"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.786343"
                                 y3="-0.000002"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.381645"
                                 y3="-0.000005"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.381627"
                                 y3="-0.000006"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.706237"
                                 y3="1.23655"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.706248"
                                 y3="1.236548"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.706239"
                                 y3="-1.236546"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.706241"
                                 y3="-1.236541"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.273054"
                                 y3="2.173037"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.273094"
                                 y3="2.173029"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.273044"
                                 y3="-2.173048"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.273051"
                                 y3="-2.173032"
                                 z3="-0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 4 F 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.0610064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12FFC3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.4676714 1.3611617 1.0898472</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= 1596 NPrTT= 8436 LenC2= 1549 LenP2D= 6008.</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= 88 RedAO= T EigKep= 7.13D-04 NBF= 88</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12.</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">-430.145798239133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.170916175668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025117936535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.227323447960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056407272291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230286693043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002963245083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.231063909134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000777216091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.231078226573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014317438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.231079572402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001345829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944376325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135196077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944495507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944491322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944497456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944497683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944497737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-430.230944497744</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">-430.230944498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.281837985754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.680050620934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.872854585784e+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=8623702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43182 IEndB=       43182 NGot=  4160749568 MDV=  4153036901</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4153036901 LenY=  4153028716</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=   3916 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 4160749356 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=8603431.</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= 3916 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 4.39D-15 2.56D-09 XBig12= 1.72D+02 9.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 4.39D-15 2.56D-09 XBig12= 4.44D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 4.39D-15 2.56D-09 XBig12= 3.05D-01 2.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 4.39D-15 2.56D-09 XBig12= 6.97D-05 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.39D-15 2.56D-09 XBig12= 7.91D-08 6.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 4.39D-15 2.56D-09 XBig12= 9.68D-12 6.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.39D-15 2.56D-09 XBig12= 1.20D-15 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 182 with 39 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 58.30 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">78.577 0.000 70.456 -0.001 0.000 25.875</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">168.782 0.000 143.601 -0.002 0.000 35.610</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">PT129S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T23:21:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-24.28399 -24.28399 -10.00466 -10.00463 -9.93870 -9.93865 -9.93837 -9.93836 -1.11383 -1.11359 -0.80939 -0.71320 -0.69553 -0.59242 -0.56609 -0.50553 -0.47643 -0.46447 -0.42347 -0.41047 -0.40957 -0.39248 -0.38444 -0.37518 -0.32810 -0.31946 -0.31669 -0.25812 -0.22980</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.06829 -0.05067 0.03603 0.04232 0.07808 0.12124 0.12863 0.13539 0.14408 0.18094 0.19912 0.21703 0.25092 0.28090 0.30255 0.31089 0.31892 0.32942 0.33914 0.35808 0.37226 0.38147 0.38187 0.38364 0.40550 0.42125 0.45748 0.46865 0.50145 0.53252 0.59228 0.61097 0.62927 0.69156 0.85854 0.86016 0.86084 0.87887 0.90075 0.92063 0.94294 0.95913 0.96917 1.04448 1.13388 1.14103 1.15343 1.27960 1.40957 1.87460 1.95726 22.21015 22.44419 22.53304 22.56990 22.62638 22.72668 52.96453 52.99480</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="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 C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.200948 -0.200960 0.315578 0.315596 -0.319014 -0.319011 -0.319012 -0.319016 0.261697 0.261696 0.261696 0.261701</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">F F C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.200948 -0.200960 0.315578 0.315596 -0.057317 -0.057315 -0.057317 -0.057316</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">-3.34550131e-05 -9.94148797e-06 8.93253705e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.85772273e+01 2.00699783e-04 7.04563382e+01 -6.35419417e-04 3.71786296e-05 2.58752977e+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">-12.3173 -5.9436 0.0011 0.0012 0.0014 39.5918 146.4267 315.8892 352.0516</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">A|A|A|A|A|A|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="30">146.4267 315.8892 352.0447 413.4453 418.3489 434.1799 502.8834 622.8261 696.7295 701.3980 799.9637 822.1370 833.8933 928.7286 940.3955 996.9570 1096.0110 1149.1685 1168.5466 1218.1869 1278.0739 1371.3051 1406.0229 1484.9366 1604.4166 1608.8060 3157.6460 3158.4637 3175.3494 3178.5889</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">11.7911 11.7762 7.8526 4.9441 3.0910 13.8106 2.5731 7.2436 3.9405 6.7174 1.2422 6.8056 1.5801 1.3237 1.3297 2.7155 1.2582 1.1521 2.6594 7.3047 1.2614 9.0616 3.5596 2.7011 8.1905 6.5567 1.0887 1.0893 1.0978 1.0984</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.1490 0.6924 0.5734 0.4979 0.3187 1.5339 0.3834 1.6555 1.1270 1.9471 0.4683 2.7102 0.6474 0.6727 0.6928 1.5902 0.8905 0.8964 2.1396 6.3868 1.2140 10.0398 4.1461 3.5091 12.4221 9.9986 6.3958 6.4024 6.5219 6.5387</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">2.3623 5.7237 0.0000 0.0000 0.0000 0.0000 24.6473 0.0000 0.0000 51.7349 0.0000 0.0000 115.3097 0.0000 0.0000 7.7469 15.3788 0.0000 122.9268 0.0000 0.0000 0.3343 0.0573 206.6372 0.0000 0.0000 4.9037 0.0008 1.4464 0.0000</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">9 9 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.00 0.45 0.00 0.00 0.45 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.45 0.00 0.00 0.45 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.03 -0.24 0.00 -0.03 -0.24 0.00 -0.03 -0.24 0.00 0.03 -0.24 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.08 0.17 0.00 0.08 -0.17 0.00 -0.08 0.17 0.00 -0.08 -0.17 0.00 0.29 0.30 0.00 0.29 -0.30 0.00 -0.29 0.30 0.00 -0.29 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 -0.45 0.00 0.00 0.45 0.50 0.00 0.00 -0.50 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 0.04 0.14 0.00 -0.04 0.14 0.00 0.04 -0.14 0.00 -0.04 -0.14 0.00 -0.19 0.00 0.00 0.19 -0.01 0.00 -0.19 0.01 0.00 0.19 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.31 -0.19 0.00 0.31 0.19 0.00 -0.31 -0.19 0.00 -0.31 0.19 0.00 0.25 -0.22 0.00 0.25 0.22 0.00 -0.25 -0.22 0.00 -0.25 0.22 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.43 0.00 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 -0.43 0.31 0.00 0.00 0.31 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.23 0.03 0.00 -0.23 -0.03 0.00 -0.23 -0.03 0.00 -0.23 0.03 0.00 -0.38 -0.07 0.00 -0.38 0.07 0.00 -0.38 0.07 0.00 -0.38 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 0.49 -0.17 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.06 0.32 0.00 0.06 0.32 0.00 -0.06 -0.32 0.00 0.06 -0.32 0.00 -0.30 0.19 0.00 0.30 0.19 0.00 -0.30 -0.19 0.00 0.30 -0.19 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.49 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 -0.19 0.00 0.03 0.19 0.00 0.03 0.19 0.00 0.03 -0.19 0.00 -0.27 -0.38 0.00 -0.27 0.38 0.00 -0.27 0.38 0.00 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.06 0.03 0.00 0.06 0.03 0.00 0.06 0.03 0.00 -0.06 0.03 0.00 -0.46 -0.19 0.00 0.45 -0.19 0.00 0.45 -0.19 0.00 -0.45 -0.19 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 0.41 0.28 0.00 -0.41 0.28 0.00 0.41 -0.28 0.00 -0.41 -0.28 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.01 0.06 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 -0.01 0.06 0.00 -0.42 -0.20 0.00 -0.42 0.20 0.00 -0.42 0.20 0.00 -0.42 -0.20 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 0.19 -0.07 0.00 -0.19 -0.07 0.00 0.19 0.07 0.00 -0.19 0.07 0.00 0.34 -0.02 0.00 -0.34 -0.02 0.00 0.34 0.02 0.00 -0.34 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.04 0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 -0.04 -0.02 0.00 -0.42 -0.25 0.00 -0.42 0.25 0.00 0.42 -0.25 0.00 0.42 0.25 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.48 0.00 0.00 0.48 0.00 -0.16 -0.21 0.00 0.16 -0.21 0.00 0.16 -0.21 0.00 -0.16 -0.21 0.00 -0.13 -0.22 0.00 0.13 -0.22 0.00 0.13 -0.22 0.00 -0.13 -0.22 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 -0.23 0.01 0.00 0.23 0.01 0.00 0.23 0.01 0.00 -0.23 0.01 0.00 0.28 0.34 0.00 -0.28 0.34 0.00 -0.28 0.34 0.00 0.28 0.34 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.10 0.11 0.00 0.10 -0.11 0.00 0.10 -0.11 0.00 0.10 0.11 0.00 -0.42 -0.18 0.00 -0.42 0.18 0.00 -0.42 0.18 0.00 -0.42 -0.18 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.42 0.00 0.00 -0.42 0.00 -0.11 -0.25 0.00 -0.11 0.25 0.00 0.11 -0.25 0.00 0.11 0.25 0.00 0.29 -0.04 0.00 0.29 0.04 0.00 -0.29 -0.04 0.00 -0.29 0.04 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 0.31 0.09 0.00 -0.31 0.09 0.00 0.31 -0.09 0.00 -0.31 -0.09 0.00 -0.25 -0.25 0.00 0.25 -0.25 0.00 -0.25 0.25 0.00 0.25 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.26 -0.43 0.00 0.26 0.44 0.00 0.25 0.42 0.00 0.25 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 0.02 -0.04 0.00 0.25 -0.42 0.00 0.25 0.42 0.00 -0.26 -0.43 0.00 -0.26 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 0.26 -0.43 0.00 -0.26 -0.43 0.00 -0.25 -0.42 0.00 0.26 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.26 0.43 0.00 0.25 0.43 0.00 -0.26 -0.43 0.00 0.26 -0.43 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <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:integer" dictRef="x:elementType" size="12">9 9 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="12">18.99840 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">114.02811</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">330.07492 1325.88308 1655.95800</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 2.0E-5 0.0 1.0 0.0 -2.0E-5 0.0 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.26241 0.06533 0.05230</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.46767 1.36116 1.08985</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">215218.8</scalar>
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                        inline="InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H">
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      </module>
   </module>
</module>
