<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173415</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.5994"
                        y3="0.0527"
                        z3="-0.0001"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.6593"
                        y3="-1.5743"
                        z3="-1.0830"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.6396"
                        y3="-1.5648"
                        z3="1.0914"/>
                  <atom elementType="F" id="a4" x3="3.5995" y3="0.0527" z3="0.0000"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.6593"
                        y3="-1.5743"
                        z3="1.0831"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.6396"
                        y3="-1.5648"
                        z3="-1.0914"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2080"
                        y3="-0.0116"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2080"
                        y3="-0.0116"
                        z3="0.0002"/>
                  <atom elementType="C" id="a9" x3="0.0000" y3="2.0808" z3="0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0001"
                        y3="-0.7090"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2080"
                        y3="1.3833"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2080"
                        y3="1.3833"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4996"
                        y3="-0.7574"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4996"
                        y3="-0.7574"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0000"
                        y3="3.5723"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0001"
                        y3="-1.7965"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1457"
                        y3="1.9334"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1457"
                        y3="1.9333"
                        z3="0.0021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0002"
                        y3="3.9478"
                        z3="1.0281"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8804"
                        y3="3.9677"
                        z3="-0.5180"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8801"
                        y3="3.9678"
                        z3="-0.5184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 6 F 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.0867191999999</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/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/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-1619.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=000173415.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000173415</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">13 13 13 14 14 14 10 11 13 10 12 14 11 12 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.366 1.3658 1.3649 1.366 1.3659 1.3649 1.3949 1.3949 1.4915 1.3948 1.3949 1.4915 1.3949 1.3949 1.4915 1.0875 1.0871 1.0871 1.0945 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 11 10 10 12 11 11 12 7 7 8 7 7 9 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 13 13 12 14 14 12 15 15 8 16 16 9 17 17 9 18 18 2 3 7 3 7 7 5 6 8 6 8 8 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">119.9966 120.0003 120.0031 120.0007 119.9962 120.0031 119.9957 120.0022 120.0022 120.0028 119.9966 120.0007 120.0022 120.3979 119.5998 120.0022 120.3933 119.6044 105.1038 105.5599 113.6219 105.56 113.5957 112.6245 105.1049 105.555 113.6244 105.5626 113.5942 112.6245 110.0602 111.1626 111.1685 108.6941 108.6955 106.9578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">8 16 8 16 9 17 9 17 1 2 3 1 2 3 7 16 7 16 9 18 9 18 4 5 6 4 5 6 7 17 7 17 8 18 8 18 19 20 21 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-0.0095 180.0 -179.9908 0.0187 0.0 -179.8697 179.9813 0.1117 179.9852 -59.9236 60.0213 0.0039 120.0951 -119.9601 0.0047 179.9953 -179.9813 0.0092 0.0095 179.8825 179.9956 -0.1314 179.9901 -59.9164 60.0307 0.0041 120.0975 -119.9553 0.0142 179.8849 179.9956 -0.1337 -0.019 -179.893 179.9997 0.1257 90.0053 -149.5136 -30.4814 -90.0134 30.4677 149.5</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 27828 LenC2= 4720 LenP2D= 16290.</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= 162 RedAO= T EigKep= 6.52D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 109</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="57">0.00878 0.00879 0.00879 0.01608 0.01663 0.01673 0.02147 0.02156 0.02156 0.02157 0.02157 0.02158 0.07101 0.07318 0.10529 0.10530 0.10730 0.10769 0.15866 0.16000 0.16000 0.16000 0.16007 0.16103 0.22026 0.23484 0.23844 0.24981 0.24996 0.25000 0.25000 0.25000 0.25000 0.25007 0.25444 0.26440 0.33290 0.33488 0.34197 0.34204 0.34302 0.35027 0.35126 0.35147 0.37754 0.42265 0.42397 0.44273 0.46475 0.46480 0.46537 0.48454 0.51754 0.51778 0.51868 0.51944 0.51977</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.93569005D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078741 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">2.66950 2.68353 2.68387 2.66950 2.68361 2.68378 2.66642 2.66792 2.84495 2.66642 2.66793 2.84495 2.67651 2.67650 2.86559 2.06869 2.06899 2.06899 2.09186 2.08541 2.08541 2.11185 2.06585 2.10548 2.11185 2.06585 2.10548 2.06616 2.10844 2.10847 2.06604 2.10857 2.10857 2.10523 2.08655 2.09141 2.10523 2.08654 2.09142 1.85904 1.85869 1.97130 1.84243 1.96191 1.96134 1.85898 1.85875 1.97130 1.84243 1.96112 1.96214 1.93335 1.94611 1.94608 1.87340 1.87339 1.88829 -0.00012 -3.13789 3.13764 -0.00013 -0.00336 3.13796 -3.14103 0.00028 -3.13902 -1.03477 1.04081 -0.00124 2.10300 -2.10460 0.00012 3.13789 -3.13742 0.00034 0.00336 -3.13821 3.14082 -0.00075 3.14002 -1.03959 1.03600 0.00246 2.10604 -2.10156 0.00668 -3.13463 -3.11853 0.02334 -0.00668 3.13488 3.11853 -0.02309 1.56229 -2.63569 -0.52288 -1.56252 0.52268 2.63549</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">-0.00054 0.00011 0.00006 -0.00055 0.00012 0.00005 0.00007 0.00014 -0.00033 0.00007 0.00014 -0.00034 -0.00013 -0.00013 0.00000 -0.00016 -0.00017 -0.00017 -0.00007 -0.00015 -0.00015 -0.00019 0.00012 0.00008 -0.00019 0.00011 0.00008 -0.00002 0.00001 0.00001 0.00016 -0.00008 -0.00008 0.00012 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 -0.00009 -0.00005 0.00033 -0.00006 -0.00004 -0.00011 -0.00009 -0.00005 0.00033 -0.00006 -0.00005 -0.00010 -0.00004 0.00010 0.00010 -0.00004 -0.00004 -0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00009 0.00001 0.00010 -0.00009 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00010 0.00000 0.00009 -0.00010 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">0.00001 0.00006 0.00006 0.00001 0.00006 0.00006 -0.00001 -0.00003 -0.00014 -0.00001 -0.00003 -0.00014 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">-0.00099 0.00038 0.00029 -0.00099 0.00040 0.00027 0.00018 0.00027 -0.00123 0.00018 0.00027 -0.00124 -0.00031 -0.00031 -0.00004 -0.00048 -0.00048 -0.00048 -0.00020 -0.00044 -0.00044 -0.00069 0.00042 0.00026 -0.00068 0.00042 0.00027 -0.00021 0.00011 0.00010 0.00063 -0.00031 -0.00031 0.00048 -0.00027 -0.00020 0.00047 -0.00027 -0.00021 -0.00006 0.00016 0.00160 -0.00084 -0.00038 -0.00059 -0.00003 0.00013 0.00160 -0.00084 -0.00040 -0.00058 -0.00029 0.00067 0.00068 -0.00028 -0.00027 -0.00059 -0.00009 -0.00066 0.00012 -0.00046 -0.00003 0.00019 -0.00024 -0.00002 0.00044 0.00124 -0.00051 0.00064 0.00145 -0.00031 0.00009 0.00067 -0.00018 0.00040 0.00002 0.00005 0.00030 0.00033 -0.00009 0.00075 -0.00100 -0.00036 0.00048 -0.00127 0.00014 -0.00008 0.00007 -0.00015 -0.00014 -0.00017 -0.00007 -0.00010 0.00004 -0.00006 0.00012 -0.00003 -0.00013 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">-0.00098 0.00043 0.00034 -0.00098 0.00046 0.00033 0.00017 0.00024 -0.00137 0.00018 0.00023 -0.00137 -0.00033 -0.00033 -0.00008 -0.00050 -0.00048 -0.00048 -0.00020 -0.00046 -0.00046 -0.00064 0.00041 0.00023 -0.00064 0.00041 0.00023 -0.00021 0.00011 0.00010 0.00056 -0.00028 -0.00028 0.00047 -0.00029 -0.00018 0.00046 -0.00028 -0.00018 -0.00005 0.00017 0.00157 -0.00082 -0.00038 -0.00058 -0.00002 0.00013 0.00158 -0.00082 -0.00040 -0.00057 -0.00032 0.00067 0.00068 -0.00028 -0.00028 -0.00055 -0.00011 -0.00068 0.00009 -0.00047 -0.00002 0.00018 -0.00023 -0.00003 0.00044 0.00124 -0.00049 0.00064 0.00144 -0.00029 0.00011 0.00068 -0.00017 0.00040 0.00003 0.00007 0.00031 0.00035 -0.00009 0.00074 -0.00099 -0.00036 0.00047 -0.00127 0.00016 -0.00004 0.00008 -0.00012 -0.00016 -0.00020 -0.00008 -0.00013 0.00004 -0.00009 0.00015 -0.00004 -0.00016 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.66852 2.68397 2.68422 2.66852 2.68407 2.68411 2.66659 2.66816 2.84358 2.66659 2.66816 2.84357 2.67618 2.67618 2.86550 2.06819 2.06851 2.06851 2.09166 2.08495 2.08496 2.11121 2.06626 2.10571 2.11121 2.06626 2.10571 2.06595 2.10855 2.10857 2.06660 2.10829 2.10829 2.10569 2.08626 2.09124 2.10569 2.08625 2.09124 1.85899 1.85885 1.97287 1.84161 1.96153 1.96075 1.85897 1.85888 1.97287 1.84161 1.96073 1.96156 1.93303 1.94678 1.94677 1.87312 1.87311 1.88774 -0.00023 -3.13857 3.13773 -0.00060 -0.00338 3.13813 -3.14127 0.00025 -3.13857 -1.03353 1.04032 -0.00060 2.10445 -2.10489 0.00023 3.13856 -3.13759 0.00074 0.00339 -3.13814 3.14113 -0.00040 3.13993 -1.03884 1.03501 0.00209 2.10651 -2.10282 0.00684 -3.13468 -3.11844 0.02322 -0.00685 3.13468 3.11844 -0.02322 1.56233 -2.63578 -0.52273 -1.56256 0.52252 2.63557</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">0.000546 0.000129 0.002698 0.000787</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">-2.807933e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">13 13 13 14 14 14 10 11 13 10 12 14 11 12 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4126 1.4201 1.4202 1.4126 1.4201 1.4202 1.411 1.4118 1.5055 1.411 1.4118 1.5055 1.4163 1.4163 1.5164 1.0947 1.0949 1.0949 1.107 1.1036 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 11 10 10 12 11 11 12 7 7 8 7 7 9 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 13 13 12 14 14 12 15 15 8 16 16 9 17 17 9 18 18 2 3 7 3 7 7 5 6 8 6 8 8 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.0003 118.3643 120.635 121.0002 118.3645 120.6349 118.3821 120.805 120.8062 118.3752 120.8121 120.8123 120.6205 119.5502 119.8292 120.6206 119.5499 119.8296 106.5154 106.495 112.9471 105.5636 112.4094 112.3764 106.5119 106.4983 112.9469 105.5636 112.364 112.4221 110.7726 111.5039 111.5024 107.3379 107.3373 108.1913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">8 16 8 16 9 17 9 17 1 2 3 1 2 3 7 16 7 16 9 18 9 18 4 5 6 4 5 6 7 17 7 17 8 18 8 18 19 20 21 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-0.0069 -179.7877 179.7735 -0.0073 -0.1925 179.7917 -179.968 0.0162 -179.8523 -59.288 59.6342 -0.071 120.4933 -120.5845 0.0069 179.7877 -179.7612 0.0196 0.1927 -179.8059 179.9554 -0.0432 179.9098 -59.5638 59.3586 0.1409 120.6672 -120.4103 0.3829 -179.6013 -178.6785 1.3374 -0.383 179.6156 178.6784 -1.323 89.5127 -151.014 -29.9588 -89.5258 29.9475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-3.5994"
                                 y3="0.0527"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.6593"
                                 y3="-1.5743"
                                 z3="-1.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.6396"
                                 y3="-1.5648"
                                 z3="1.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="3.5995" y3="0.0527" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.6593"
                                 y3="-1.5743"
                                 z3="1.0831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.6396"
                                 y3="-1.5648"
                                 z3="-1.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2080"
                                 y3="-0.0116"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2080"
                                 y3="-0.0116"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.0000" y3="2.0808" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0001"
                                 y3="-0.7090"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2080"
                                 y3="1.3833"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2080"
                                 y3="1.3833"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4996"
                                 y3="-0.7574"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4996"
                                 y3="-0.7574"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0000"
                                 y3="3.5723"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.0001"
                                 y3="-1.7965"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.1457"
                                 y3="1.9334"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1457"
                                 y3="1.9333"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0002"
                                 y3="3.9478"
                                 z3="1.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8804"
                                 y3="3.9677"
                                 z3="-0.5180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.8801"
                                 y3="3.9678"
                                 z3="-0.5184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.0867191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8366140 0.3749062 0.2856511</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.09435 -0.08434 0.02619 0.04106 0.05524 0.06041 0.08084 0.09563 0.10499 0.10667 0.11673 0.12157 0.13037 0.13971 0.14284 0.16390 0.17076 0.18882 0.20143 0.21818 0.23015 0.23779 0.24022 0.24621 0.25401 0.26489 0.27249 0.28064 0.30306 0.30928 0.32976 0.33542 0.34628 0.36453 0.37003 0.37601 0.38775 0.41112 0.42667 0.42788 0.44310 0.44474 0.46506 0.47473 0.52787 0.56866 0.58788 0.61598 0.62362 0.68492 0.72465 0.72623 0.74834 0.75482 0.76488 0.76602 0.78113 0.81534 0.84129 0.86505 0.89370 0.90591 0.91009 0.93059 0.94358 0.96214 0.97689 0.99052 1.00928 1.03194 1.03733 1.07329 1.07797 1.08672 1.08796 1.10221 1.13957 1.14214 1.17052 1.20300 1.25607 1.30193 1.30832 1.40701 1.78184 1.79154 1.85884 1.88449 2.19289 2.22530 22.18502 22.36200 22.39962 22.52687 22.53689 22.61671 22.66018 22.68655 22.77478 52.90015 52.90623 52.93217 52.94518 53.06245 53.07337</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13097 0.86127 1.02855 0.90123 1.20603 1.31973 1.41096 0.36049 0.43148 0.49867 1.13098 0.86126 1.02899 0.90458 1.41143 1.29807 1.22385 0.49351 0.41762 0.37217 1.13098 0.86127 1.02896 0.90445 1.41317 1.30045 1.22018 0.49431 0.41887 0.36951 1.13097 0.86127 1.02855 0.90124 1.20600 1.31973 1.41096 0.36051 0.43151 0.49868 1.13098 0.86127 1.02898 0.90469 1.41138 1.29806 1.22386 0.49343 0.41766 0.37226 1.13098 0.86127 1.02897 0.90435 1.41322 1.30047 1.22012 0.49439 0.41886 0.36943 1.17424 0.81400 0.75792 0.35652 0.89291 0.93512 0.82698 -0.10969 -0.19369 0.22773 1.17424 0.81400 0.75792 0.35641 0.89294 0.93515 0.82701 -0.10980 -0.19373 0.22772 1.17437 0.81397 0.76198 0.33540 0.92760 0.92632 0.74873 -0.27799 -0.13980 0.20325 1.17430 0.81390 0.75024 0.58085 0.91505 0.96862 0.75988 0.04248 0.23427 0.20599 1.17434 0.81390 0.75183 0.59561 0.96010 0.92625 0.75066 0.19528 0.16837 0.21851 1.17434 0.81390 0.75184 0.59555 0.96012 0.92625 0.75067 0.19533 0.16840 0.21851 1.17469 0.81375 0.81962 0.28195 0.87753 0.76638 0.71527 0.11214 0.10955 0.08081 1.17469 0.81375 0.81962 0.28205 0.87750 0.76636 0.71524 0.11214 0.10954 0.08081 1.17413 0.81430 0.72483 0.72425 0.94831 0.87507 0.93850 0.24097 0.13683 0.22812 0.51272 0.19944 0.51442 0.20379 0.51445 0.20374 0.50999 0.24071 0.51251 0.25296 0.51251 0.25296</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 4.2434 0.0535</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2437</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.4878 -75.9878 -87.0083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 -0.0036 0.1312</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.6598 10.8402 -0.1803 -0.0004 -0.0036 0.1312</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0114 5.0944 0.9116 -0.0018 15.8996 -0.7013 -0.0020 -3.2841 0.2777 0.0498</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2572.1501 -1222.2290 -223.1809 0.0041 -0.6208 -0.0029 0.3935 0.1299 3.5883 -619.3445 -452.0839 -259.6385 -2.9509 -0.1261 -0.0014</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="-3.64416"
                                 y3="0.05027"
                                 z3="-0.005821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.624767"
                                 y3="-1.643393"
                                 z3="-1.121611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.630009"
                                 y3="-1.62608"
                                 z3="1.140161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.644188"
                                 y3="0.050248"
                                 z3="-0.011617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.631294"
                                 y3="-1.627342"
                                 z3="1.133949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.623559"
                                 y3="-1.642199"
                                 z3="-1.127831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.211823"
                                 y3="-0.013194"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.211862"
                                 y3="-0.013209"
                                 z3="-0.001786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000019"
                                 y3="2.123965"
                                 z3="-0.014189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000021"
                                 y3="-0.735935"
                                 z3="0.005416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.216456"
                                 y3="1.398552"
                                 z3="-0.011206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.216486"
                                 y3="1.398541"
                                 z3="-0.013493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.504655"
                                 y3="-0.78459"
                                 z3="0.00294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.504688"
                                 y3="-0.784618"
                                 z3="-0.002049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.000027"
                                 y3="3.640268"
                                 z3="0.003301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.000019"
                                 y3="-1.830625"
                                 z3="0.011005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.170666"
                                 y3="1.935355"
                                 z3="-0.018281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.170691"
                                 y3="1.935331"
                                 z3="-0.022122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.000883"
                                 y3="4.020901"
                                 z3="1.042766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.893473"
                                 y3="4.050595"
                                 z3="-0.497909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.894275"
                                 y3="4.050561"
                                 z3="-0.496412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.0867191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.269944 0.000000 2.269786 2.261845 0.000000 7.288351 6.587891 6.595622 0.000000 6.595058 5.719614 5.261308 2.269931 0.000000 6.588449 5.248329 5.722240 2.269801 2.261843 0.000000 2.433172 2.431680 2.431359 4.856441 4.319694 4.317050 0.000000 4.856438 4.316391 4.320344 2.433174 2.431072 2.431969 2.423687 0.000000 4.192889 4.723227 4.723602 4.192885 4.723784 4.723045 2.456873 2.456874 0.000000 3.728042 2.997196 2.999511 3.728046 2.998632 2.998085 1.411009 1.411007 2.859967 0.000000 2.776984 3.531256 3.531598 5.044184 5.027186 5.023817 1.411802 2.808894 1.416349 2.456853 0.000000 5.044182 5.023596 5.027403 2.776983 3.531894 3.530964 2.808893 1.411807 1.416345 2.456854 2.432944 0.000000 1.412636 1.420065 1.420243 6.205275 5.326104 5.320969 1.505481 3.795728 3.838408 2.505150 2.534910 4.314305 0.000000 6.205271 5.319983 5.327084 1.412641 1.420108 1.420197 3.795730 1.505481 3.838408 2.505151 4.314306 2.534913 5.009346 0.000000 5.115493 6.006001 5.995329 5.115504 5.995803 6.005567 3.849204 3.849216 1.516404 4.376203 2.550555 2.550567 5.084565 5.084583 0.000000 4.100986 2.864852 2.869474 4.100996 2.868090 2.866255 2.184428 2.184428 3.954670 1.094704 3.450781 3.450784 2.714340 2.714345 5.470898 0.000000 2.392673 3.772398 3.773170 6.112791 6.089275 6.083962 2.171768 3.903674 2.178867 3.442127 1.094863 3.429431 2.740457 5.409017 2.760272 4.346877 0.000000 6.112790 6.083794 6.089440 2.392664 3.773764 3.771790 3.903673 2.171767 2.178868 3.442125 3.429434 1.094862 5.409016 2.740453 2.760297 4.346876 4.341359 0.000000 5.491064 6.607783 6.230528 5.491036 6.231374 6.607618 4.339461 4.339539 2.171525 4.868632 3.077253 3.077359 5.518306 5.518486 1.106964 5.941791 3.192327 3.192437 0.000000 6.069172 6.722240 6.879160 4.879107 6.158080 5.983135 4.603808 4.106338 2.178106 4.895146 3.423742 2.715213 5.931031 5.120662 1.103551 5.970427 3.754095 2.516347 1.780809 0.000000 4.879023 5.983861 6.157548 6.069199 6.879411 6.721708 4.106318 4.603769 2.178089 4.895113 2.715212 3.423701 5.120680 5.930961 1.103553 5.970392 2.516322 3.754086 1.780803 1.787748 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7911507 0.3714851 0.2805123</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= 159 159 159 159 160 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 27828 LenC2= 4700 LenP2D= 16177.</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= 162 RedAO= T EigKep= 7.44D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21.</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">-944.373226859561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.415436202428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042209342867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.631644507007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216208304579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.638528079298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006883572290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.643389098193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004861018895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644317434290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000928336097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644330150184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012715894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285402935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044747249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285458342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285818296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285860424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285868835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285869614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285869648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.644285869645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-944.644285870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.416773157357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.334971806951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.396398607202e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   983040000 MDV=   895774527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   895774527 LenY=   895747842</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.49002986e-04 1.66947840e+00 2.10406275e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029079549 0.030880563 0.000565188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144895 -0.026136489 -0.037358145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849616 -0.026586906 0.038216744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029026284 0.030842422 -0.000516373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002176215 -0.026065273 0.037319176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821171 -0.026617745 -0.038178627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002213520 0.002543782 -0.000510025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002329078 0.002586827 0.001848074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015540 0.010362704 -0.001987232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123969 -0.017485916 -0.000119152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007566987 0.001419223 0.000171255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007532551 0.001421683 0.000297486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016633955 0.012846962 -0.000330433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016576989 0.012847775 0.000078839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015710 0.006939960 -0.004061712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001054 -0.005681705 -0.000155982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004563994 0.001804449 -0.000400328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589283 0.001829729 -0.000357417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003413 0.005752653 0.005799637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005000285 0.003247539 -0.000157549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005010336 0.003247763 -0.000163424</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038216744</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014809139</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660797607795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660841354335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043746540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660835761355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005592981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660848988622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013227267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849309428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849356540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849360915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849361063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849361092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849361073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-944.660849361</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.405193235956e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.296531286263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.378040937889e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430766.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99268 IEndB=       99268 NGot=   983040000 MDV=   895774527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   895774527 LenY=   895747842</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-24.320012 -24.320011 -24.312978 -24.312961 -24.312931 -24.312914 -10.166924 -10.166909 -9.972219 -9.972219 -9.962751 -9.961168 -9.954593 -9.954574 -9.922984 -1.200533 -1.200510 -1.126576 -1.126445 -1.119578 -1.119529 -0.840814 -0.765570 -0.757959 -0.669924 -0.661553 -0.658795 -0.589967 -0.582038 -0.539155 -0.534145 -0.527025 -0.526233 -0.516350 -0.487654 -0.482022 -0.460538 -0.412635 -0.409694 -0.401846 -0.401426 -0.399970 -0.398977 -0.382162 -0.381980 -0.380395 -0.374196 -0.372048 -0.370268 -0.365987 -0.354826 -0.354742 -0.351121 -0.345950 -0.342257 -0.280811 -0.264704 -0.102532 -0.092862 0.004988 0.013011 0.024745 0.026511 0.035232 0.068255 0.069137 0.081295 0.097687 0.111771 0.121549 0.132562 0.135597 0.152560 0.163264 0.174761 0.195476 0.213650 0.215244 0.230817 0.240093 0.245634 0.246554 0.260894 0.260934 0.277971 0.299484 0.305725 0.320569 0.329258 0.342915 0.353349 0.362945 0.369474 0.376798 0.394035 0.407428 0.423751 0.437029 0.442760 0.461185 0.469896 0.521190 0.545240 0.580543 0.592745 0.607598 0.680581 0.715030 0.716780 0.746825 0.753177 0.757880 0.761737 0.781661 0.805562 0.842368 0.859920 0.889893 0.896592 0.909015 0.926016 0.935019 0.952862 0.981007 0.981351 1.021809 1.029269 1.034331 1.063825 1.065713 1.077552 1.079132 1.092224 1.124385 1.132405 1.155074 1.181059 1.248759 1.294546 1.311855 1.397119 1.751880 1.765902 1.837768 1.863335 2.173771 2.187890 22.176433 22.362550 22.395851 22.523241 22.524460 22.603044 22.642758 22.670172 22.747147 52.883217 52.890429 52.917146 52.930319 53.049922 53.052994</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">37.166557 37.166630 37.166878 37.166810 37.167072 37.167004 15.963956 15.965698 15.953406 15.953004 15.955962 15.953292 15.952861 15.954354 15.955785 3.295785 3.296641 3.867714 3.868255 3.880956 3.881438 1.557963 1.841270 1.633997 2.107945 1.754102 2.176976 2.316759 2.052698 1.961183 2.545851 2.703050 2.730988 2.436939 1.843797 1.363223 1.651644 1.405472 1.121774 2.910176 3.128855 3.079317 3.019052 2.658490 1.726175 2.383848 2.106157 3.255899 3.180259 2.805784 3.500418 3.508665 2.114562 2.023934 2.238918 1.429111 1.284351 1.730138 1.627108 2.391179 3.196656 3.316413 3.758363 4.154750 1.386786 3.141482 1.423432 2.358452 1.338679 1.359234 1.305762 1.420201 1.108080 1.424436 2.202496 1.138874 1.562520 2.410789 1.075121 1.834234 1.338011 1.352607 1.632984 1.575578 1.488944 1.434357 1.751974 1.742564 1.931868 1.624299 2.077548 2.005064 1.874805 2.412756 2.194536 2.951095 1.909451 1.528041 1.746797 1.784020 1.690009 2.123250 2.963327 2.198004 3.499122 2.172854 2.407787 2.500913 2.720320 2.903945 3.353914 2.636025 3.383913 3.087056 3.116166 3.354750 3.164954 3.320121 3.050058 2.992096 3.009675 3.449774 3.459078 3.302915 2.914845 3.123889 2.823528 2.875493 3.411711 3.282277 3.016519 3.017461 3.302180 3.418392 3.297171 3.199293 3.212364 2.644826 2.943843 3.001897 2.997453 6.305101 6.302239 6.332959 6.384455 6.469442 6.462654 57.405569 57.394434 57.396613 57.411431 57.405076 57.391166 57.397142 57.396733 57.384704 135.443336 135.442657 135.438022 135.436534 135.431631 135.432124</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.405193235956D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT481.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T18:57:02.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">F F F F F F C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.149377 -0.142462 -0.142142 -0.149416 -0.142561 -0.142061 0.317968 0.318140 0.526178 -0.445581 -0.554867 -0.554917 0.248308 0.248302 -0.805316 0.287848 0.281788 0.281815 0.249296 0.234530 0.234528</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="52">-24.31291 -10.16692 -10.16691 -9.97222 -9.97222 -9.96275 -9.96117 -9.95459 -9.95457 -9.92298 -1.20053 -1.20051 -1.12658 -1.12645 -1.11958 -1.11953 -0.84081 -0.76557 -0.75796 -0.66992 -0.66155 -0.65880 -0.58997 -0.58204 -0.53915 -0.53414 -0.52702 -0.52623 -0.51635 -0.48765 -0.48202 -0.46054 -0.41263 -0.40969 -0.40185 -0.40143 -0.39997 -0.39898 -0.38216 -0.38198 -0.38039 -0.37420 -0.37205 -0.37027 -0.36599 -0.35483 -0.35474 -0.35112 -0.34595 -0.34226 -0.28081 -0.26470</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.10253 -0.09286 0.00499 0.01301 0.02475 0.02651 0.03523 0.06826 0.06914 0.08129 0.09769 0.11177 0.12155 0.13256 0.13560 0.15256 0.16326 0.17476 0.19548 0.21365 0.21524 0.23082 0.24009 0.24563 0.24655 0.26089 0.26093 0.27797 0.29948 0.30572 0.32057 0.32926 0.34291 0.35335 0.36294 0.36947 0.37680 0.39404 0.40743 0.42375 0.43703 0.44276 0.46119 0.46990 0.52119 0.54524 0.58054 0.59275 0.60760 0.68058 0.71503 0.71678 0.74682 0.75318 0.75788 0.76174 0.78166 0.80556 0.84237 0.85992 0.88989 0.89659 0.90901 0.92602 0.93502 0.95286 0.98101 0.98135 1.02181 1.02927 1.03433 1.06382 1.06571 1.07755 1.07913 1.09222 1.12439 1.13241 1.15507 1.18106 1.24876 1.29455 1.31185 1.39712 1.75188 1.76590 1.83777 1.86333 2.17377 2.18789 22.17643 22.36255 22.39585 22.52324 22.52446 22.60304 22.64276 22.67017 22.74715 52.88322 52.89043 52.91715 52.93032 53.04992 53.05299</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="162">-24.32001 -24.32001 -24.31298 -24.31296 -24.31293 -24.31291 -10.16692 -10.16691 -9.97222 -9.97222 -9.96275 -9.96117 -9.95459 -9.95457 -9.92298 -1.20053 -1.20051 -1.12658 -1.12645 -1.11958 -1.11953 -0.84081 -0.76557 -0.75796 -0.66992 -0.66155 -0.65880 -0.58997 -0.58204 -0.53915 -0.53414 -0.52702 -0.52623 -0.51635 -0.48765 -0.48202 -0.46054 -0.41263 -0.40969 -0.40185 -0.40143 -0.39997 -0.39898 -0.38216 -0.38198 -0.38039 -0.37420 -0.37205 -0.37027 -0.36599 -0.35483 -0.35474 -0.35112 -0.34595 -0.34226 -0.28081 -0.26470 -0.10253 -0.09286 0.00499 0.01301 0.02475 0.02651 0.03523 0.06826 0.06914 0.08129 0.09769 0.11177 0.12155 0.13256 0.13560 0.15256 0.16326 0.17476 0.19548 0.21365 0.21524 0.23082 0.24009 0.24563 0.24655 0.26089 0.26093 0.27797 0.29948 0.30572 0.32057 0.32926 0.34291 0.35335 0.36294 0.36947 0.37680 0.39404 0.40743 0.42375 0.43703 0.44276 0.46119 0.46990 0.52119 0.54524 0.58054 0.59275 0.60760 0.68058 0.71503 0.71678 0.74682 0.75318 0.75788 0.76174 0.78166 0.80556 0.84237 0.85992 0.88989 0.89659 0.90901 0.92602 0.93502 0.95286 0.98101 0.98135 1.02181 1.02927 1.03433 1.06382 1.06571 1.07755 1.07913 1.09222 1.12439 1.13241 1.15507 1.18106 1.24876 1.29455 1.31185 1.39712 1.75188 1.76590 1.83777 1.86333 2.17377 2.18789 22.17643 22.36255 22.39585 22.52324 22.52446 22.60304 22.64276 22.67017 22.74715 52.88322 52.89043 52.91715 52.93032 53.04992 53.05299</array>
                        <matrix cols="162"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13102 0.86124 1.03082 0.91086 1.19977 1.30466 1.40679 0.37527 0.44021 0.50201 1.13104 0.86123 1.03123 0.91480 1.41226 1.28731 1.20618 0.50085 0.42726 0.38743 1.13104 0.86123 1.03121 0.91491 1.41194 1.29213 1.20163 0.50067 0.43004 0.38502 1.13102 0.86124 1.03082 0.91086 1.19977 1.30466 1.40679 0.37528 0.44021 0.50201 1.13104 0.86123 1.03120 0.91490 1.41189 1.29178 1.20208 0.50061 0.42980 0.38522 1.13104 0.86123 1.03123 0.91481 1.41231 1.28766 1.20573 0.50091 0.42750 0.38723 1.17429 0.81404 0.75746 0.37577 0.88061 0.92491 0.82572 -0.12779 -0.19536 0.23374 1.17429 0.81404 0.75746 0.37577 0.88061 0.92491 0.82572 -0.12780 -0.19536 0.23374 1.17443 0.81401 0.76065 0.37438 0.91424 0.91402 0.74257 -0.26022 -0.13858 0.20678 1.17435 0.81392 0.75115 0.59924 0.90571 0.96418 0.75002 0.04139 0.21754 0.20580 1.17438 0.81394 0.75184 0.60974 0.95423 0.91488 0.74372 0.18846 0.15301 0.22212 1.17438 0.81394 0.75184 0.60974 0.95422 0.91488 0.74373 0.18846 0.15302 0.22212 1.17488 0.81369 0.81329 0.36994 0.84736 0.74503 0.69113 0.10830 0.10387 0.07951 1.17488 0.81369 0.81329 0.36995 0.84736 0.74503 0.69113 0.10830 0.10387 0.07951 1.17418 0.81433 0.72295 0.73809 0.94415 0.86138 0.93294 0.24509 0.13743 0.22851 0.50782 0.20180 0.51047 0.21318 0.51047 0.21318 0.50493 0.24659 0.50875 0.25594 0.50874 0.25594</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">F F F F F F C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.162654 -0.159600 -0.159820 -0.162656 -0.159757 -0.159661 0.336616 0.336615 0.497716 -0.423286 -0.526316 -0.526337 0.253003 0.253003 -0.799050 0.290380 0.276348 0.276352 0.248477 0.235315 0.235313</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.36100320e-06 1.82391148e+00 2.16007300e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 4.6359 0.0549</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6362</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1360 -75.7136 -87.7219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 0.0154 0.1758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.9455 11.4769 -0.5314 0.0002 0.0154 0.1758</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0078 13.9276 1.2276 -0.0012 19.1154 -0.7697 0.0007 -2.2400 0.8178 -0.0275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2597.3466 -1265.0935 -235.8064 -0.0014 1.2761 0.0072 2.6571 1.1829 4.7495 -634.3808 -458.7426 -274.1200 -3.0172 0.3710 0.0106</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">-944.6608494</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.772E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.664E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.1376761,8.5327815,-0.3951054,0.0001732,0.0114261,0.1306709</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H6F6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000064 1.8239115 0.0216007</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="-3.64415975"
                        y3="0.05027019"
                        z3="-0.00582096">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000347595 -0.000446602 -0.000017629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006473 -0.000119195 -0.000042734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000043773 -0.000090906 0.000015953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000349053 -0.000447516 0.000016095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006261 -0.000121708 0.000056464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000043980 -0.000088532 -0.000003634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000519980 -0.000626648 0.000013593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000519522 -0.000624676 -0.000025674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000019 0.000005362 0.000065079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000008 0.000116487 -0.000038476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000173069 0.000222409 -0.000005499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000171479 0.000220356 0.000012222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000214824 0.001003153 0.000028849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000216085 0.001004671 -0.000047919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001288 -0.000032163 -0.000105549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000071 0.000159227 0.000025481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000147674 -0.000081773 0.000007997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000148165 -0.000081265 -0.000003736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000196 -0.000024027 -0.000067580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000160469 0.000026317 0.000058588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000161054 0.000027029 0.000058110</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.62476659"
                        y3="-1.64339338"
                        z3="-1.12161133"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.63000938"
                        y3="-1.62608045"
                        z3="1.14016145"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.6441885"
                        y3="0.05024819"
                        z3="-0.01161739"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.63129433"
                        y3="-1.62734223"
                        z3="1.1339493"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.62355886"
                        y3="-1.64219907"
                        z3="-1.12783142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2118234"
                        y3="-0.01319406"
                        z3="0.00048937"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21186208"
                        y3="-0.01320899"
                        z3="-0.00178635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00001859"
                        y3="2.1239649"
                        z3="-0.01418937"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00002142"
                        y3="-0.73593462"
                        z3="0.00541633"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2164561"
                        y3="1.39855198"
                        z3="-0.01120639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21648641"
                        y3="1.39854148"
                        z3="-0.01349258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50465487"
                        y3="-0.78459049"
                        z3="0.00294007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.50468847"
                        y3="-0.78461844"
                        z3="-0.00204935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00002679"
                        y3="3.64026806"
                        z3="0.00330127"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0000188"
                        y3="-1.83062472"
                        z3="0.01100541"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.17066615"
                        y3="1.93535529"
                        z3="-0.01828108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17069092"
                        y3="1.93533063"
                        z3="-0.02212237"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00088345"
                        y3="4.02090055"
                        z3="1.04276647"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89347253"
                        y3="4.05059455"
                        z3="-0.4979094"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89427491"
                        y3="4.05056065"
                        z3="-0.49641167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.0867191999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173415</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H6F6)]</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="-3.64416"
                        y3="0.05027"
                        z3="-0.00582"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.62477"
                        y3="-1.64339"
                        z3="-1.12161"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.63001"
                        y3="-1.62608"
                        z3="1.14016"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.64419"
                        y3="0.05025"
                        z3="-0.01162"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.63129"
                        y3="-1.62734"
                        z3="1.13395"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.62356"
                        y3="-1.6422"
                        z3="-1.12783"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.21182"
                        y3="-0.01319"
                        z3="0.00049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21186"
                        y3="-0.01321"
                        z3="-0.00179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00002"
                        y3="2.12397"
                        z3="-0.01419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00002"
                        y3="-0.73594"
                        z3="0.00542"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.21646"
                        y3="1.39855"
                        z3="-0.01121"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21649"
                        y3="1.39854"
                        z3="-0.01349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50466"
                        y3="-0.78459"
                        z3="0.00294"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.50469"
                        y3="-0.78462"
                        z3="-0.00205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00003"
                        y3="3.64027"
                        z3="0.0033"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.00002"
                        y3="-1.83063"
                        z3="0.01101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.17067"
                        y3="1.93536"
                        z3="-0.01828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17069"
                        y3="1.93533"
                        z3="-0.02212"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00088"
                        y3="4.0209"
                        z3="1.04277"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89347"
                        y3="4.0506"
                        z3="-0.49791"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89428"
                        y3="4.05056"
                        z3="-0.49641"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 6 F 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.0867191999999</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/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/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-316.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=000173415-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000173415</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001004 0.000266 0.007300 0.002169</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.458494e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1033.3102737827</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-3.64416"
                                 y3="0.05027"
                                 z3="-0.005821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.624767"
                                 y3="-1.643393"
                                 z3="-1.121611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.630009"
                                 y3="-1.62608"
                                 z3="1.140161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.644188"
                                 y3="0.050248"
                                 z3="-0.011617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.631294"
                                 y3="-1.627342"
                                 z3="1.133949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.623559"
                                 y3="-1.642199"
                                 z3="-1.127831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.211823"
                                 y3="-0.013194"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.211862"
                                 y3="-0.013209"
                                 z3="-0.001786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000019"
                                 y3="2.123965"
                                 z3="-0.014189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000021"
                                 y3="-0.735935"
                                 z3="0.005416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.216456"
                                 y3="1.398552"
                                 z3="-0.011206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.216486"
                                 y3="1.398541"
                                 z3="-0.013493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.504655"
                                 y3="-0.78459"
                                 z3="0.00294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.504688"
                                 y3="-0.784618"
                                 z3="-0.002049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.000027"
                                 y3="3.640268"
                                 z3="0.003301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.000019"
                                 y3="-1.830625"
                                 z3="0.011005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.170666"
                                 y3="1.935355"
                                 z3="-0.018281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.170691"
                                 y3="1.935331"
                                 z3="-0.022122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.000883"
                                 y3="4.020901"
                                 z3="1.042766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.893473"
                                 y3="4.050595"
                                 z3="-0.497909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.894275"
                                 y3="4.050561"
                                 z3="-0.496412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.0867191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.269944 0.000000 2.269786 2.261844 0.000000 7.288350 6.587891 6.595621 0.000000 6.595057 5.719614 5.261307 2.269930 0.000000 6.588449 5.248330 5.722239 2.269800 2.261842 0.000000 2.433173 2.431680 2.431359 4.856440 4.319694 4.317050 0.000000 4.856439 4.316391 4.320344 2.433173 2.431071 2.431969 2.423686 0.000000 4.192889 4.723227 4.723601 4.192884 4.723784 4.723045 2.456873 2.456874 0.000000 3.728042 2.997196 2.999510 3.728046 2.998631 2.998085 1.411008 1.411008 2.859967 0.000000 2.776984 3.531256 3.531597 5.044183 5.027186 5.023817 1.411802 2.808894 1.416349 2.456853 0.000000 5.044182 5.023596 5.027402 2.776983 3.531894 3.530964 2.808892 1.411806 1.416345 2.456854 2.432943 0.000000 1.412636 1.420065 1.420243 6.205275 5.326104 5.320969 1.505481 3.795728 3.838408 2.505150 2.534909 4.314304 0.000000 6.205271 5.319983 5.327083 1.412640 1.420107 1.420197 3.795729 1.505480 3.838407 2.505151 4.314305 2.534912 5.009345 0.000000 5.115493 6.006001 5.995328 5.115503 5.995802 6.005567 3.849204 3.849216 1.516404 4.376204 2.550555 2.550567 5.084565 5.084582 0.000000 4.100986 2.864852 2.869474 4.100995 2.868089 2.866254 2.184428 2.184429 3.954670 1.094704 3.450781 3.450783 2.714341 2.714345 5.470898 0.000000 2.392673 3.772397 3.773169 6.112790 6.089274 6.083961 2.171768 3.903674 2.178868 3.442126 1.094863 3.429430 2.740456 5.409016 2.760272 4.346877 0.000000 6.112791 6.083795 6.089439 2.392664 3.773764 3.771790 3.903673 2.171768 2.178867 3.442126 3.429434 1.094863 5.409016 2.740452 2.760297 4.346877 4.341359 0.000000 5.491064 6.607783 6.230527 5.491036 6.231374 6.607619 4.339461 4.339539 2.171525 4.868633 3.077253 3.077360 5.518306 5.518486 1.106964 5.941792 3.192326 3.192437 0.000000 6.069173 6.722240 6.879160 4.879107 6.158080 5.983135 4.603809 4.106338 2.178107 4.895147 3.423742 2.715214 5.931032 5.120662 1.103551 5.970427 3.754095 2.516347 1.780808 0.000000 4.879024 5.983861 6.157548 6.069199 6.879411 6.721708 4.106319 4.603770 2.178089 4.895114 2.715212 3.423702 5.120680 5.930961 1.103553 5.970392 2.516323 3.754087 1.780802 1.787749 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H6F6</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="-3.644172"
                                 y3="0.106444"
                                 z3="-0.008543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.623624"
                                 y3="-1.585749"
                                 z3="-1.125507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.631183"
                                 y3="-1.5714"
                                 z3="1.13628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.644178"
                                 y3="0.106475"
                                 z3="-0.006873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.630124"
                                 y3="-1.572621"
                                 z3="1.135455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.624706"
                                 y3="-1.584514"
                                 z3="-1.126349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.211842"
                                 y3="0.042987"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.211844"
                                 y3="0.04299"
                                 z3="0.000383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000002"
                                 y3="2.180171"
                                 z3="-0.01046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000001"
                                 y3="-0.679753"
                                 z3="0.005397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.216474"
                                 y3="1.454747"
                                 z3="-0.009674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.216469"
                                 y3="1.454754"
                                 z3="-0.009469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.50467"
                                 y3="-0.72842"
                                 z3="0.000291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.504675"
                                 y3="-0.72841"
                                 z3="0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.000024"
                                 y3="3.696449"
                                 z3="0.009017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.000002"
                                 y3="-1.774449"
                                 z3="0.009551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.17068"
                                 y3="1.991553"
                                 z3="-0.017023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.170678"
                                 y3="1.991561"
                                 z3="-0.016417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.000235"
                                 y3="4.07572"
                                 z3="1.04898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.893932"
                                 y3="4.107438"
                                 z3="-0.49074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.893816"
                                 y3="4.107391"
                                 z3="-0.491074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 F 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.0867191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7911509 0.3714851 0.2805123</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= 5253 NPrTT= 27828 LenC2= 4700 LenP2D= 16177.</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= 162 RedAO= T EigKep= 7.44D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21.</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">-944.379001198278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.386226989144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007225790866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.646093540205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259866551062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.655682412951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009588872745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.659581535483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003899122533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660862817786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001281282303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660884910938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022093152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660848753513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036157426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660848065832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000687681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849310656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001244824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849313034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849318072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849319509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849319527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.660849319492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-944.660849319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.405193266877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.296531487556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.378041037766e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99532 IEndB=       99532 NGot=   939524096 MDV=   852258359</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258359 LenY=   852231674</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=  13203 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523720 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=89337970.</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= 13203 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 9.07D-15 1.52D-09 XBig12= 2.10D+02 9.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 9.07D-15 1.52D-09 XBig12= 5.77D+01 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 9.07D-15 1.52D-09 XBig12= 3.58D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 9.07D-15 1.52D-09 XBig12= 3.29D-04 3.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 9.07D-15 1.52D-09 XBig12= 4.81D-08 2.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.07D-15 1.52D-09 XBig12= 8.11D-12 4.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.07D-15 1.52D-09 XBig12= 2.01D-15 5.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 319 with 66 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 97.04 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">114.872 0.000 118.130 -0.002 0.394 58.123</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">211.137 -0.001 221.683 -0.001 0.592 97.542</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">PT849.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T19:00:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-24.32001 -24.32001 -24.31298 -24.31296 -24.31293 -24.31291 -10.16692 -10.16691 -9.97222 -9.97222 -9.96275 -9.96117 -9.95459 -9.95457 -9.92298 -1.20053 -1.20051 -1.12658 -1.12645 -1.11958 -1.11953 -0.84081 -0.76557 -0.75796 -0.66992 -0.66155 -0.65880 -0.58997 -0.58204 -0.53915 -0.53414 -0.52702 -0.52623 -0.51635 -0.48765 -0.48202 -0.46054 -0.41264 -0.40969 -0.40185 -0.40143 -0.39997 -0.39898 -0.38216 -0.38198 -0.38039 -0.37420 -0.37205 -0.37027 -0.36599 -0.35483 -0.35474 -0.35112 -0.34595 -0.34226 -0.28081 -0.26470</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.10253 -0.09286 0.00499 0.01301 0.02475 0.02651 0.03523 0.06826 0.06914 0.08129 0.09769 0.11177 0.12155 0.13256 0.13560 0.15256 0.16326 0.17476 0.19548 0.21365 0.21524 0.23082 0.24009 0.24563 0.24655 0.26089 0.26093 0.27797 0.29948 0.30572 0.32057 0.32926 0.34292 0.35335 0.36294 0.36947 0.37680 0.39404 0.40743 0.42375 0.43703 0.44276 0.46119 0.46990 0.52119 0.54524 0.58054 0.59275 0.60760 0.68058 0.71503 0.71678 0.74682 0.75318 0.75788 0.76174 0.78166 0.80556 0.84237 0.85992 0.88989 0.89659 0.90901 0.92602 0.93502 0.95286 0.98101 0.98135 1.02181 1.02927 1.03433 1.06382 1.06571 1.07755 1.07913 1.09222 1.12439 1.13241 1.15507 1.18106 1.24876 1.29455 1.31186 1.39712 1.75188 1.76590 1.83777 1.86333 2.17377 2.18789 22.17643 22.36255 22.39585 22.52324 22.52446 22.60304 22.64276 22.67017 22.74715 52.88322 52.89043 52.91715 52.93032 53.04992 53.05299</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">F F F F F F C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.162653 -0.159600 -0.159820 -0.162656 -0.159757 -0.159661 0.336616 0.336615 0.497714 -0.423286 -0.526313 -0.526336 0.253003 0.253002 -0.799050 0.290380 0.276348 0.276351 0.248477 0.235315 0.235313</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">F F F F F F C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.162653 -0.159600 -0.159820 -0.162656 -0.159757 -0.159661 0.336616 0.336615 0.497714 -0.132906 -0.249965 -0.249985 0.253003 0.253002 -0.079945</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">-3.09659602e-05 1.82388474e+00 2.39912532e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.14871574e+02 -4.09871874e-04 1.18130048e+02 -1.61690896e-03 3.93748067e-01 5.81226712e+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">-23.8950 -22.6901 -8.4216 -0.0009 -0.0009 -0.0007 4.2205 5.6908 42.7152</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">-23.3577 -22.6319 42.5979 88.8801 109.0429 142.2574 179.7700 202.8632 261.9824 273.3866 293.4493 309.2968 336.0683 369.5593 411.9955 437.8868 459.2317 486.7989 534.7544 556.5857 568.6752 608.1078 633.3393 634.4229 699.7589 789.0322 878.3603 898.1021 909.2441 945.8234 988.6283 989.9106 994.6639 997.8785 1021.5339 1037.1523 1053.9461 1074.5329 1104.9893 1204.4761 1229.9780 1301.8808 1351.4658 1389.3801 1403.4201 1442.6784 1454.3609 1474.5057 1482.8791 1617.8125 1622.7192 2983.2701 3066.8103 3095.3992 3157.3859 3159.3143 3162.9113</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">10.6741 18.9632 1.0116 8.0515 14.4440 7.5093 5.0268 3.0153 6.5052 15.3372 5.5535 9.0494 11.5687 6.3084 6.1251 11.5719 8.3399 11.1106 6.0720 6.8276 4.2962 13.5846 8.2228 15.5657 2.2266 11.2620 6.8682 1.6376 1.3708 1.4641 6.2554 1.8422 7.5959 10.2899 8.3187 3.9770 1.5755 5.3298 2.3281 1.6395 2.5468 1.2183 9.3037 6.4270 1.2289 2.1677 3.7038 1.0573 1.3514 5.7968 6.3042 1.0389 1.0953 1.1003 1.0918 1.0927 1.0942</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0034 0.0057 0.0011 0.0375 0.1012 0.0895 0.0957 0.0731 0.2631 0.6754 0.2818 0.5101 0.7698 0.5076 0.6126 1.3073 1.0363 1.5513 1.0230 1.2462 0.8186 2.9598 1.9433 3.6913 0.6424 4.1310 3.1221 0.7782 0.6677 0.7717 3.6022 1.0636 4.4277 6.0369 5.1146 2.5205 1.0311 3.6257 1.6748 1.4014 2.2700 1.2166 10.0119 7.3098 1.4260 2.6582 4.6157 1.3543 1.7508 8.9392 9.7807 5.4475 6.0694 6.2113 6.4130 6.4257 6.4495</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0920 0.0000 0.8510 0.6334 2.0487 0.0086 0.0810 2.3946 5.5353 1.7769 0.0234 0.0036 7.0376 5.4606 0.6120 0.0027 3.4205 0.4364 0.4036 1.4824 1.3959 30.3630 0.0001 5.5409 18.3734 54.6213 71.8297 106.4626 0.4719 0.0265 0.8182 7.5741 0.0036 420.9060 117.0213 29.3077 16.5927 198.8389 123.9469 11.5034 479.0332 1.7016 108.1967 0.1238 22.0193 15.8481 15.0439 15.2930 4.2068 13.1969 5.2574 15.2769 14.5726 12.2360 0.0265 0.5061 1.8826</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.32 -0.13 0.19 -0.08 0.13 -0.19 -0.08 0.00 0.00 0.32 -0.14 -0.19 -0.08 0.14 0.19 -0.08 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.29 0.00 0.00 0.21 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.08 -0.32 0.00 -0.04 -0.32 0.00 -0.04 -0.32 0.00 0.00 0.33 -0.15 0.32 -0.28 0.15 -0.32 -0.27 0.00 0.00 -0.32 0.15 0.31 0.27 -0.15 -0.31 0.27 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 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 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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               <property>
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                        y3="-0.78459"
                        z3="0.00294"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.504688"
                        y3="-0.784618"
                        z3="-0.002049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.000027"
                        y3="3.640268"
                        z3="0.003301"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.000019"
                        y3="-1.830625"
                        z3="0.011005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.170666"
                        y3="1.935355"
                        z3="-0.018281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.170691"
                        y3="1.935331"
                        z3="-0.022122"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.000883"
                        y3="4.020901"
                        z3="1.042766"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.893473"
                        y3="4.050595"
                        z3="-0.497909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.894275"
                        y3="4.050561"
                        z3="-0.496412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.0867191999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,12,10,9,7,8,13,14,1,2,3,4,5,6/E:(2,3)(6,7)(8,9)(10,11,12,13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21FFFFFFC3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
