<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.3589"
                        y3="1.2410"
                        z3="0.0014"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.2546"
                        y3="-0.6343"
                        z3="-1.0831"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.2306"
                        y3="-0.6363"
                        z3="1.0913"/>
                  <atom elementType="O" id="a4" x3="3.4759" y3="1.4995" z3="0.0020"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.6337"
                        y3="-0.6900"
                        z3="0.0004"/>
                  <atom elementType="N" id="a6" x3="2.9505" y3="0.3612" z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9024"
                        y3="-0.9855"
                        z3="-0.0019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2535"
                        y3="0.1051"
                        z3="-0.0018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4904"
                        y3="-1.0626"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5320"
                        y3="0.2591"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6239"
                        y3="1.3497"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7689"
                        y3="1.4267"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6910"
                        y3="-2.2556"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7426"
                        y3="0.0220"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9902"
                        y3="-2.0285"
                        z3="-0.0019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2015"
                        y3="2.2700"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2216"
                        y3="2.4151"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2901"
                        y3="-2.3671"
                        z3="-0.9114"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2884"
                        y3="-2.3676"
                        z3="0.9093"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0158"
                        y3="-3.1215"
                        z3="-0.0024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 6 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.08630959999994</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/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/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-26679.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=000144223.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000144223</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">19 19 19 16 16 14 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="20">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 1 1 0 0 2 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="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">14 14 14 6 6 10 9 10 13 9 11 14 15 12 12 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3659 1.3658 1.3649 1.2537 1.2537 1.4222 1.3949 1.3948 1.495 1.3949 1.3948 1.4914 1.0875 1.3949 1.3949 1.0865 1.0871 1.095 1.0951 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">4 4 5 9 9 10 9 9 11 7 7 8 6 6 7 8 8 12 10 10 11 7 7 7 18 18 19 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">5 10 10 10 13 13 11 14 14 8 15 15 7 12 12 12 16 16 11 17 17 18 19 20 19 20 20 2 3 8 3 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">122.2027 118.8934 118.9039 120.0017 118.6675 121.3307 120.0018 119.9708 120.0273 119.9965 120.5275 119.476 120.9502 119.0502 119.9996 119.9976 121.0535 118.9489 120.0028 122.2245 117.7727 112.0202 112.0134 110.2181 112.4721 104.8046 104.798 105.1064 105.5557 113.6261 105.5606 113.5906 112.6263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 4 5 5 10 10 13 13 9 9 13 13 9 9 9 10 10 10 11 11 14 14 9 9 14 14 9 9 9 11 11 11 6 6 7 7 8 8 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">6 6 6 6 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 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">7 12 7 12 8 15 8 15 6 12 6 12 18 19 20 18 19 20 7 15 7 15 12 16 12 16 1 2 3 1 2 3 11 17 11 17 10 17 10 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-179.912 -0.0002 0.0681 179.9799 -0.0047 -179.9843 179.9773 -0.0023 179.9157 0.0047 -0.0659 -179.9768 116.3252 -116.2121 0.0503 -63.6931 63.7696 -179.9679 -0.0047 179.9751 -179.9243 0.0555 0.0142 -179.9791 179.9337 -0.0596 179.9277 -59.9784 59.9648 0.0081 120.1021 -119.9547 -179.9079 0.0662 0.0047 179.9788 -0.0142 -179.9894 179.9793 0.0041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4240 LenP2D= 14891.</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= 152 RedAO= T EigKep= 4.82D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 7 out of a maximum of 103</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="54">0.00832 0.00879 0.01398 0.01587 0.01656 0.01939 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.06511 0.07263 0.09634 0.10535 0.10672 0.14215 0.15744 0.16001 0.16011 0.16013 0.16033 0.21846 0.22492 0.23613 0.24688 0.24972 0.24998 0.25000 0.25000 0.25200 0.28140 0.32677 0.33757 0.34181 0.34237 0.34577 0.35040 0.35138 0.35242 0.39494 0.40717 0.42823 0.44203 0.46149 0.46491 0.48126 0.49359 0.50158 0.51886 0.58548 0.74098 0.81893</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.91367954D-07.</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">0.00016125 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000612 0.00000612</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">2.66479 2.68373 2.68386 2.44040 2.43843 2.82226 2.68058 2.70008 2.86270 2.66742 2.66793 2.84591 2.06882 2.67277 2.65269 2.06499 2.06430 2.08498 2.08499 2.08345 2.15273 2.05541 2.07505 2.02093 2.06551 2.19675 2.10726 2.06810 2.10783 2.13110 2.06783 2.08426 2.12719 2.01732 2.13868 2.07218 2.10510 2.10591 2.09624 2.06879 2.11816 1.94853 1.94852 1.91934 1.84167 1.90180 1.90177 1.86134 1.86127 1.97179 1.84302 1.95889 1.95887 -3.14147 0.00011 0.00032 -3.14128 0.00004 -3.14158 -3.14156 0.00001 3.14152 -0.00005 -0.00006 3.14155 2.11331 -2.11304 0.00011 -1.02830 1.02855 -3.14149 0.00000 -3.14157 -3.14154 0.00007 -0.00001 3.14157 3.14152 -0.00007 -3.14110 -1.03571 1.03681 0.00055 2.10593 -2.10473 -3.14154 0.00002 0.00004 -3.14158 0.00000 -3.14157 -3.14159 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">-0.00027 0.00007 0.00005 -0.00034 -0.00016 0.00018 0.00007 -0.00009 -0.00003 -0.00001 0.00007 0.00004 0.00000 0.00005 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00006 0.00012 -0.00002 -0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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="93">-0.00039 0.00001 -0.00002 -0.00040 -0.00024 0.00026 0.00022 -0.00021 -0.00009 0.00002 0.00012 0.00003 -0.00005 0.00017 0.00002 -0.00003 -0.00006 0.00005 0.00004 -0.00010 0.00023 0.00016 -0.00028 0.00000 -0.00014 0.00014 -0.00006 0.00012 -0.00005 0.00001 0.00019 -0.00020 -0.00023 0.00017 0.00006 0.00005 -0.00021 0.00016 -0.00006 -0.00005 0.00011 0.00029 0.00030 0.00012 0.00002 -0.00038 -0.00038 -0.00002 0.00002 0.00030 -0.00006 -0.00010 -0.00015 0.00007 0.00007 -0.00010 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00026 0.00015 -0.00005 -0.00025 0.00015 -0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00013 -0.00012 0.00003 0.00015 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">-0.00039 0.00020 0.00017 -0.00026 -0.00007 0.00040 0.00000 -0.00012 -0.00011 -0.00007 0.00009 0.00005 0.00005 -0.00005 -0.00019 0.00010 0.00009 -0.00002 -0.00002 0.00027 0.00039 -0.00026 -0.00013 0.00001 -0.00008 0.00007 0.00006 0.00005 -0.00011 -0.00010 -0.00006 0.00016 0.00015 -0.00024 0.00009 -0.00001 0.00009 -0.00007 -0.00005 0.00009 -0.00004 -0.00012 -0.00011 0.00007 0.00019 -0.00002 -0.00001 0.00012 0.00012 -0.00019 0.00015 -0.00009 -0.00007 -0.00001 -0.00001 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00002 -0.00005 -0.00011 -0.00002 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00006 0.00003 -0.00002 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">-0.00078 0.00022 0.00015 -0.00065 -0.00032 0.00066 0.00022 -0.00033 -0.00020 -0.00005 0.00021 0.00008 0.00000 0.00012 -0.00016 0.00007 0.00003 0.00003 0.00002 0.00018 0.00058 -0.00014 -0.00044 0.00001 -0.00022 0.00021 0.00000 0.00017 -0.00016 -0.00009 0.00013 -0.00004 -0.00008 -0.00007 0.00015 0.00004 -0.00013 0.00009 -0.00010 0.00004 0.00006 0.00017 0.00018 0.00019 0.00020 -0.00040 -0.00038 0.00010 0.00014 0.00011 0.00009 -0.00020 -0.00021 0.00006 0.00006 -0.00015 -0.00015 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00036 0.00013 -0.00010 -0.00036 0.00013 -0.00010 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00011 -0.00006 0.00007 0.00013 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">2.66400 2.68395 2.68401 2.43975 2.43812 2.82292 2.68079 2.69975 2.86250 2.66737 2.66814 2.84599 2.06882 2.67289 2.65253 2.06506 2.06433 2.08501 2.08501 2.08362 2.15331 2.05527 2.07461 2.02093 2.06529 2.19696 2.10725 2.06826 2.10767 2.13101 2.06796 2.08422 2.12711 2.01725 2.13883 2.07222 2.10497 2.10600 2.09613 2.06884 2.11822 1.94870 1.94870 1.91953 1.84187 1.90140 1.90139 1.86144 1.86141 1.97190 1.84311 1.95869 1.95865 -3.14141 0.00017 0.00017 -3.14144 0.00002 3.14159 -3.14158 -0.00001 3.14156 -0.00002 -0.00003 3.14158 2.11294 -2.11291 0.00001 -1.02866 1.02867 3.14159 0.00000 -3.14158 -3.14153 0.00009 -0.00001 3.14158 3.14151 -0.00009 -3.14105 -1.03560 1.03675 0.00061 2.10606 -2.10477 -3.14157 0.00001 0.00001 -3.14159 0.00000 -3.14158 -3.14158 0.00002</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">0.000339 0.000059 0.000524 0.000161</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.768921e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">14 14 14 6 6 10 9 10 13 9 11 14 15 12 12 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4101 1.4202 1.4202 1.2914 1.2904 1.4935 1.4185 1.4288 1.5149 1.4115 1.4118 1.506 1.0948 1.4144 1.4037 1.0927 1.0924 1.1033 1.1033 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">4 4 5 9 9 10 9 9 11 7 7 8 6 6 7 8 8 12 10 10 11 7 7 7 18 18 19 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">5 10 10 10 13 13 11 14 14 8 15 15 7 12 12 12 16 16 11 17 17 18 19 20 19 20 20 2 3 8 3 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">123.3424 117.7661 118.8915 115.7906 118.345 125.8644 120.7369 118.4932 120.7698 122.1028 118.478 119.4192 121.8789 115.5838 122.5373 118.727 120.6132 120.6599 120.1055 118.5331 121.3614 111.6424 111.6419 109.9699 105.52 108.9653 108.9633 106.647 106.6431 112.9753 105.5975 112.236 112.2348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 5 5 10 10 13 13 9 9 13 13 9 9 9 10 10 10 11 11 14 14 9 9 14 14 9 9 9 11 11 11 6 6 7 7 8 8 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">6 6 6 6 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 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">7 12 7 12 8 15 8 15 6 12 6 12 18 19 20 18 19 20 7 15 7 15 12 16 12 16 1 2 3 1 2 3 11 17 11 17 10 17 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-179.9931 0.0061 0.0184 -179.9823 0.0022 180.0009 -179.9983 0.0004 179.9961 -0.0031 -0.0034 179.9973 121.0835 -121.0682 0.0062 -58.917 58.9313 180.0058 -0.0003 -179.999 -179.9972 0.0041 -0.0008 179.9989 179.9961 -0.0042 -179.9716 -59.3421 59.4049 0.0315 120.661 -120.592 -179.9971 0.0013 0.0022 -179.9994 -0.0001 -179.9985 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-3.3589"
                                 y3="1.2410"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.2546"
                                 y3="-0.6343"
                                 z3="-1.0831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.2306"
                                 y3="-0.6363"
                                 z3="1.0913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.4759" y3="1.4995" z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.6337"
                                 y3="-0.6900"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.9505" y3="0.3612" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9024"
                                 y3="-0.9855"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2535"
                                 y3="0.1051"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4904"
                                 y3="-1.0626"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5320"
                                 y3="0.2591"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6239"
                                 y3="1.3497"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7689"
                                 y3="1.4267"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6910"
                                 y3="-2.2556"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7426"
                                 y3="0.0220"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9902"
                                 y3="-2.0285"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.2015"
                                 y3="2.2700"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2216"
                                 y3="2.4151"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.2901"
                                 y3="-2.3671"
                                 z3="-0.9114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.2884"
                                 y3="-2.3676"
                                 z3="0.9093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0158"
                                 y3="-3.1215"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.08630959999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/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">1.6494315 0.3625396 0.3144420</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-14.23094 -10.16942 -9.99270 -9.97310 -9.96964 -9.95650 -9.95545 -9.95475 -9.90987 -1.24083 -1.16124 -1.14625 -1.14411 -0.99085 -0.86031 -0.79691 -0.75307 -0.71651 -0.66626 -0.63457 -0.59937 -0.57800 -0.54682 -0.54546 -0.53340 -0.50847 -0.50752 -0.48152 -0.44831 -0.44066 -0.42306 -0.41766 -0.41267 -0.41132 -0.41129 -0.38619 -0.37705 -0.36398 -0.36320 -0.36105 -0.35329 -0.34769 -0.29049 -0.28221 -0.27296 -0.27122 -0.24396</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.15038 -0.08204 -0.07480 0.04145 0.04309 0.05692 0.08186 0.09164 0.10571 0.11111 0.11195 0.13008 0.13477 0.15082 0.17215 0.17736 0.18241 0.19539 0.20403 0.21693 0.22433 0.24415 0.24466 0.25422 0.27238 0.27659 0.29503 0.32577 0.32878 0.33036 0.33711 0.35527 0.35793 0.36028 0.36471 0.36865 0.38105 0.39443 0.43257 0.45497 0.46416 0.47319 0.49316 0.53283 0.54549 0.56338 0.59151 0.60596 0.61453 0.63754 0.66694 0.67714 0.69857 0.73165 0.73518 0.74331 0.75528 0.80206 0.82642 0.85874 0.86317 0.88903 0.90165 0.90370 0.94302 0.94702 0.96658 0.98532 1.01655 1.06208 1.06963 1.07693 1.11763 1.12136 1.13728 1.15876 1.23243 1.29686 1.33165 1.38548 1.41060 1.59027 1.77453 1.77632 1.86268 2.20265 22.19759 22.37673 22.50199 22.54681 22.62132 22.63631 22.68868 22.76435 31.33545 41.46038 41.57024 52.89442 52.93192 53.06093</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.13097 0.86126 1.02914 0.89969 1.34712 1.17819 1.41066 0.44829 0.34284 0.49796 1.13098 0.86126 1.02908 0.90504 1.36899 1.33977 1.22417 0.46088 0.44975 0.37248 1.13098 0.86126 1.02906 0.90483 1.37496 1.33804 1.22041 0.46372 0.44904 0.36973 1.13267 0.85887 0.98593 0.92115 1.29541 0.98386 1.04094 0.39514 0.21858 0.35970 1.13267 0.85887 0.98552 0.92638 1.24287 1.04794 1.03460 0.36596 0.21817 0.36632 1.15952 0.83050 0.89730 0.58403 1.02635 0.96339 0.98437 0.18101 0.03280 0.30636 1.17437 0.81386 0.76537 0.33853 0.93754 0.92542 0.73724 -0.09736 -0.17286 0.17996 1.17427 0.81396 0.76210 0.37793 0.88178 0.95615 0.80559 -0.07905 -0.21738 0.22350 1.17433 0.81391 0.75218 0.56987 0.92681 0.94918 0.76501 0.11866 0.20915 0.21666 1.17426 0.81384 0.76616 0.33579 0.80366 0.97169 0.85601 -0.02290 -0.12870 0.21120 1.17434 0.81401 0.75147 0.57640 0.93555 0.94626 0.75515 0.07375 0.13137 0.22409 1.17435 0.81399 0.75692 0.54535 0.93511 0.95815 0.73665 0.08647 0.13056 0.20680 1.17415 0.81424 0.72676 0.71437 0.93949 0.86926 0.94333 0.18382 0.16818 0.24703 1.17469 0.81376 0.82118 0.26909 0.93410 0.71115 0.71501 0.11213 0.10995 0.07911 0.51440 0.20640 0.51318 0.20702 0.50893 0.19412 0.50761 0.23354 0.50759 0.23355 0.51689 0.26380</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0515 -0.7581 -0.0108</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2964</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.9785 -72.7232 -79.3572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1122 -0.0135 0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.9588 13.2964 6.6624 -4.1122 -0.0135 0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-61.4577 6.1753 0.0115 -11.1821 -9.1649 0.0158 5.2846 3.0606 -0.0143 -0.0220</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3250.8834 -665.3396 -148.2281 -20.8625 -0.7238 3.1585 -0.0451 0.0706 -0.0274 -623.8172 -483.5092 -146.5007 -0.0942 -0.0123 -1.3992</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="-3.411694"
                                 y3="1.279328"
                                 z3="0.001147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.253565"
                                 y3="-0.682694"
                                 z3="-1.129461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.252402"
                                 y3="-0.681894"
                                 z3="1.132972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.471189"
                                 y3="1.638947"
                                 z3="-0.001403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.759011"
                                 y3="-0.615326"
                                 z3="-0.00251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.007543"
                                 y3="0.433642"
                                 z3="-0.001586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.917042"
                                 y3="-1.034606"
                                 z3="-0.000954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.264776"
                                 y3="0.136902"
                                 z3="0.000402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.501371"
                                 y3="-1.050388"
                                 z3="-0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.524348"
                                 y3="0.258729"
                                 z3="-0.000954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.634328"
                                 y3="1.400125"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.768376"
                                 y3="1.454113"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.651062"
                                 y3="-2.35977"
                                 z3="-0.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.766633"
                                 y3="0.025373"
                                 z3="0.001212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.012644"
                                 y3="-2.018441"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.227303"
                                 y3="2.31799"
                                 z3="0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.300594"
                                 y3="2.408075"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.310947"
                                 y3="-2.458972"
                                 z3="-0.880292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.311645"
                                 y3="-2.459487"
                                 z3="0.876441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.927058"
                                 y3="-3.191245"
                                 z3="-0.001575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.08630959999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.269979 0.000000 2.269977 2.262433 0.000000 6.892272 7.203114 7.202763 0.000000 7.416787 7.102871 7.103074 2.272573 0.000000 6.474705 6.459086 6.458991 1.291405 1.290364 0.000000 4.908386 4.334897 4.335257 3.697506 2.872731 2.554594 0.000000 2.431953 2.429734 2.429774 4.968451 5.079792 4.282613 2.476441 0.000000 3.727943 2.997488 2.998017 4.797266 4.282539 3.809833 1.418501 1.411540 0.000000 5.040450 4.998826 4.998790 2.386460 2.399520 1.493474 1.428823 2.791783 2.411913 0.000000 2.779992 3.531996 3.531568 4.112458 4.833578 3.767933 2.886982 1.411807 2.454118 2.441857 0.000000 4.183724 4.692213 4.691865 2.709126 3.636823 2.460738 2.493156 2.422552 2.807986 1.414368 1.403743 0.000000 6.234945 5.304709 5.305334 4.393472 2.736153 3.105349 1.514875 3.838683 2.519415 2.621563 4.399980 3.914696 0.000000 1.410144 1.420170 1.420239 6.443139 6.557021 5.788592 3.833147 1.505992 2.507723 4.297321 2.537059 3.812819 5.020452 0.000000 4.078078 2.842747 2.843752 5.786298 4.973673 4.708993 2.166014 2.170040 1.094772 3.409080 3.439436 3.902648 2.685486 2.693261 0.000000 2.418757 3.793067 3.792376 4.747308 5.785126 4.635159 3.979713 2.181410 3.445715 3.436879 1.092747 2.174631 5.492397 2.761454 4.341740 0.000000 4.845589 5.618542 5.618024 2.302834 3.896764 2.609993 3.463981 3.426274 3.899749 2.160961 2.181716 1.092382 4.780708 4.713767 4.994508 2.529502 0.000000 6.892056 5.846456 6.177547 4.348741 2.503282 3.102352 2.178308 4.505550 3.266152 2.962748 4.933841 4.297217 1.103322 5.721087 3.466252 6.009570 5.048087 0.000000 6.892133 6.176747 5.846732 4.348829 2.503668 3.102483 2.178308 4.505494 3.266064 2.962830 4.933854 4.297290 1.103331 5.720967 3.466107 6.009590 5.048190 1.756733 0.000000 6.229831 5.004255 5.005190 5.459245 3.828226 4.179500 2.156662 3.985060 2.573651 3.501296 4.849599 4.648068 1.102512 4.897957 2.266697 5.915483 5.611765 1.795415 1.795401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5264886 0.3540958 0.3048206</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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4229 LenP2D= 14756.</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= 152 RedAO= T EigKep= 5.26D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-811.825450233760</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.956688980308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131238746548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.163079833743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206390853435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.176220703770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013140870027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.175233898160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000986805610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.179369953482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004136055322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188448028282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009078074800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188488340869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040312587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188495340511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006999642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511562724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016222213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511585191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511600320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511679481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511742696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511745395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511745486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511745479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.188511745493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-812.188511745</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.098277751110e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.726479425947e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.196562455111e+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=69491748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90030 IEndB=       90030 NGot=  2818572288 MDV=  2750871253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2750871253 LenY=  2750847708</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.13696826e-01 -2.98263287e-01 -4.26689715e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">9 9 9 8 8 7 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">-0.011703456 0.040223020 0.000577680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009157721 -0.024259387 -0.037278926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010442930 -0.024147861 0.038103381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015383517 0.050075583 0.000052530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031730537 -0.037814258 -0.000006397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187170 0.002979611 -0.000034920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009897508 -0.027001685 0.000011959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316017 0.002704824 -0.001063271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009313206 -0.000862786 -0.000059133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027625112 0.009213221 0.000037144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510523 0.011422007 -0.000100377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004138638 0.017420697 0.000064946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014952662 -0.023583102 -0.000018230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017765163 0.005668468 -0.000255341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481301 -0.005015592 -0.000011800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003842319 0.002801742 -0.000024368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006972220 0.000733985 0.000003286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009540387 0.001130516 0.002065746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009543934 0.001135735 -0.002055542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008520200 -0.002824738 -0.000008368</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050075583</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015750334</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-812.209710566139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210254155077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543588938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210241923951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012231126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210266373986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024450035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210265094650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001279336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210267085980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001991330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210269579590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002493610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270055979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000476389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270221022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270184006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270227552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270232251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270233214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270233274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270233301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270233297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-812.210270233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.086937150935e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.686563739949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177441844484e+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=69491748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90030 IEndB=       90030 NGot=  2818572288 MDV=  2750871253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2750871253 LenY=  2750847708</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-24.325462 -24.318753 -24.318726 -18.817566 -18.816251 -14.229128 -10.172619 -10.001931 -9.979961 -9.979760 -9.961156 -9.960588 -9.960088 -9.920124 -1.206454 -1.132464 -1.127504 -1.125340 -0.971205 -0.848534 -0.782636 -0.749859 -0.705993 -0.664883 -0.629531 -0.596545 -0.570714 -0.534221 -0.532541 -0.526731 -0.506759 -0.486771 -0.476827 -0.448954 -0.438463 -0.420800 -0.410091 -0.408550 -0.404166 -0.403470 -0.381267 -0.377478 -0.369918 -0.360383 -0.359044 -0.357240 -0.353326 -0.288032 -0.282999 -0.272329 -0.272149 -0.252775 -0.157898 -0.087813 -0.086067 0.014554 0.021607 0.023542 0.038533 0.075948 0.085264 0.086346 0.107825 0.119819 0.129114 0.138045 0.154431 0.159569 0.167336 0.180494 0.187422 0.215673 0.221123 0.228512 0.243902 0.244701 0.265281 0.270125 0.279827 0.315464 0.318742 0.325290 0.329517 0.330672 0.349613 0.356051 0.356883 0.366313 0.373631 0.380921 0.422026 0.448533 0.458776 0.462809 0.485092 0.515275 0.536701 0.541142 0.577010 0.578697 0.605529 0.628036 0.657951 0.669085 0.693288 0.724325 0.726633 0.744352 0.752562 0.793993 0.822222 0.857262 0.857781 0.880497 0.887716 0.901244 0.933971 0.938119 0.967622 0.996341 1.017655 1.055584 1.066659 1.073673 1.078338 1.112300 1.136477 1.151923 1.228283 1.281060 1.314898 1.371482 1.400713 1.561272 1.730549 1.748119 1.844747 2.175819 22.192112 22.377042 22.497916 22.540677 22.602093 22.616482 22.675612 22.735574 31.324734 41.437832 41.537924 52.879376 52.918275 53.045301</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">37.166552 37.166803 37.167106 29.116487 29.116621 22.046920 15.964806 15.954418 15.953199 15.955870 15.954086 15.953432 15.953741 15.955442 3.296000 3.866722 2.497790 3.880939 2.818972 1.572889 1.851905 1.605648 2.101936 1.668244 2.466927 1.514428 2.196480 2.578055 2.716174 1.534764 2.370596 1.688676 1.841274 2.243149 1.371344 1.682180 1.705535 2.479926 3.027214 1.724205 2.625334 2.845480 2.078597 3.490262 1.709217 1.667224 2.075709 1.837721 2.112439 2.379003 1.201003 2.597412 2.426563 1.976198 1.559962 3.209034 2.425653 3.664841 3.300790 1.266109 1.984454 2.522129 1.285386 1.678735 1.397284 2.004421 0.948221 2.275056 1.690253 2.284860 1.719289 1.466105 1.203956 2.339059 1.386083 1.485211 1.379711 1.521644 1.841885 2.041152 1.911139 1.403540 1.363135 2.472181 2.562958 1.892804 1.625708 1.577701 2.335215 1.863961 2.073958 1.567275 2.334923 1.686768 2.364326 2.261118 1.961970 2.754972 3.434125 2.380824 2.464101 2.203466 2.671194 2.571691 2.348127 2.314108 2.407641 2.817342 3.354608 3.031604 2.363325 3.343695 2.742584 2.695591 2.856252 2.984060 3.040924 3.461589 3.072051 2.960473 2.952127 3.220767 3.326981 2.645606 3.001243 3.182472 3.087740 3.010656 2.883977 2.972633 3.070859 3.595522 3.011190 4.850945 5.351734 6.303014 6.358592 6.464945 57.407599 57.396022 57.410587 57.406232 57.400395 57.390823 57.396325 57.384189 80.066883 105.851014 105.838580 135.443269 135.437297 135.431858</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.086937150935D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT653.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T04:30:19.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F O O N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.146129 -0.142422 -0.142016 -0.192268 -0.179294 0.034377 0.397927 0.301128 -0.495755 0.218997 -0.382380 -0.344343 -0.780643 0.259846 0.279202 0.279796 0.296955 0.258855 0.258860 0.219306</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="47">-14.22913 -10.17262 -10.00193 -9.97996 -9.97976 -9.96116 -9.96059 -9.96009 -9.92012 -1.20645 -1.13246 -1.12750 -1.12534 -0.97120 -0.84853 -0.78264 -0.74986 -0.70599 -0.66488 -0.62953 -0.59655 -0.57071 -0.53422 -0.53254 -0.52673 -0.50676 -0.48677 -0.47683 -0.44895 -0.43846 -0.42080 -0.41009 -0.40855 -0.40417 -0.40347 -0.38127 -0.37748 -0.36992 -0.36038 -0.35904 -0.35724 -0.35333 -0.28803 -0.28300 -0.27233 -0.27215 -0.25278</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.15790 -0.08781 -0.08607 0.01455 0.02161 0.02354 0.03853 0.07595 0.08526 0.08635 0.10782 0.11982 0.12911 0.13805 0.15443 0.15957 0.16734 0.18049 0.18742 0.21567 0.22112 0.22851 0.24390 0.24470 0.26528 0.27012 0.27983 0.31546 0.31874 0.32529 0.32952 0.33067 0.34961 0.35605 0.35688 0.36631 0.37363 0.38092 0.42203 0.44853 0.45878 0.46281 0.48509 0.51528 0.53670 0.54114 0.57701 0.57870 0.60553 0.62804 0.65795 0.66909 0.69329 0.72433 0.72663 0.74435 0.75256 0.79399 0.82222 0.85726 0.85778 0.88050 0.88772 0.90124 0.93397 0.93812 0.96762 0.99634 1.01765 1.05558 1.06666 1.07367 1.07834 1.11230 1.13648 1.15192 1.22828 1.28106 1.31490 1.37148 1.40071 1.56127 1.73055 1.74812 1.84475 2.17582 22.19211 22.37704 22.49792 22.54068 22.60209 22.61648 22.67561 22.73557 31.32473 41.43783 41.53792 52.87938 52.91828 53.04530</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-24.32546 -24.31875 -24.31873 -18.81757 -18.81625 -14.22913 -10.17262 -10.00193 -9.97996 -9.97976 -9.96116 -9.96059 -9.96009 -9.92012 -1.20645 -1.13246 -1.12750 -1.12534 -0.97120 -0.84853 -0.78264 -0.74986 -0.70599 -0.66488 -0.62953 -0.59655 -0.57071 -0.53422 -0.53254 -0.52673 -0.50676 -0.48677 -0.47683 -0.44895 -0.43846 -0.42080 -0.41009 -0.40855 -0.40417 -0.40347 -0.38127 -0.37748 -0.36992 -0.36038 -0.35904 -0.35724 -0.35333 -0.28803 -0.28300 -0.27233 -0.27215 -0.25278 -0.15790 -0.08781 -0.08607 0.01455 0.02161 0.02354 0.03853 0.07595 0.08526 0.08635 0.10782 0.11982 0.12911 0.13805 0.15443 0.15957 0.16734 0.18049 0.18742 0.21567 0.22112 0.22851 0.24390 0.24470 0.26528 0.27012 0.27983 0.31546 0.31874 0.32529 0.32952 0.33067 0.34961 0.35605 0.35688 0.36631 0.37363 0.38092 0.42203 0.44853 0.45878 0.46281 0.48509 0.51528 0.53670 0.54114 0.57701 0.57870 0.60553 0.62804 0.65795 0.66909 0.69329 0.72433 0.72663 0.74435 0.75256 0.79399 0.82222 0.85726 0.85778 0.88050 0.88772 0.90124 0.93397 0.93812 0.96762 0.99634 1.01765 1.05558 1.06666 1.07367 1.07834 1.11230 1.13648 1.15192 1.22828 1.28106 1.31490 1.37148 1.40071 1.56127 1.73055 1.74812 1.84475 2.17582 22.19211 22.37704 22.49792 22.54068 22.60209 22.61648 22.67561 22.73557 31.32473 41.43783 41.53792 52.87938 52.91828 53.04530</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">1.13102 0.86123 1.03133 0.90979 1.34674 1.15769 1.40665 0.45462 0.35855 0.50085 1.13104 0.86123 1.03129 0.91481 1.37800 1.32344 1.20411 0.47416 0.45525 0.38653 1.13104 0.86123 1.03130 0.91481 1.37819 1.32363 1.20371 0.47428 0.45537 0.38633 1.13277 0.85881 0.99187 0.93180 1.31097 0.93504 1.03922 0.41626 0.21348 0.36924 1.13276 0.85882 0.99164 0.93433 1.21377 1.04163 1.03170 0.36242 0.25256 0.37172 1.15968 0.83046 0.89496 0.65118 1.00085 0.94279 0.96090 0.18085 0.03843 0.31311 1.17445 0.81391 0.76361 0.38329 0.91959 0.91041 0.73103 -0.10369 -0.18661 0.18728 1.17432 0.81401 0.76076 0.39550 0.86730 0.94610 0.80751 -0.10828 -0.20216 0.22830 1.17437 0.81393 0.75265 0.58277 0.91671 0.94153 0.75817 0.10809 0.19864 0.22512 1.17441 0.81387 0.76325 0.43145 0.76785 0.95317 0.84137 -0.03456 -0.14878 0.22148 1.17437 0.81404 0.75147 0.58937 0.92967 0.93897 0.75011 0.07643 0.12289 0.22388 1.17438 0.81401 0.75677 0.56449 0.93189 0.94854 0.73546 0.08154 0.11950 0.21275 1.17418 0.81430 0.72620 0.72453 0.93913 0.85640 0.94122 0.19425 0.15656 0.23850 1.17488 0.81370 0.81487 0.35545 0.90756 0.68650 0.69121 0.10889 0.10410 0.07835 0.51154 0.21743 0.50941 0.21213 0.50442 0.19817 0.50304 0.23757 0.50304 0.23759 0.51231 0.26773</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F O O N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.158475 -0.159868 -0.159898 -0.199442 -0.191337 0.026799 0.406729 0.316634 -0.471975 0.216502 -0.371207 -0.339310 -0.765259 0.264483 0.271034 0.278456 0.297412 0.259392 0.259372 0.219959</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">-3.11170473e-01 -3.56576359e-01 -9.42424900e-05</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">-0.7909 -0.9063 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.3282 -72.2744 -80.2836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0192 0.0140 0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.0328 14.0210 6.0118 -5.0192 0.0140 0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.6175 0.2451 0.0443 -10.2454 -10.9120 0.0527 4.8735 2.5967 0.0207 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3330.1167 -709.0266 -155.3230 -42.6221 0.9688 -16.6372 -0.0559 0.7008 -0.0725 -641.6757 -498.7000 -157.0651 -0.0256 0.2419 -5.3672</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">-812.2102702</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.901E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.212E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.8938923,10.4242557,4.4696366,-3.7316226,0.010425,0.0026468</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C8H6F3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3111705 -0.3565764 -0.0000942</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="-3.41169423"
                        y3="1.2793275"
                        z3="0.00114685">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000127632 -0.000239231 -0.000002296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006789 -0.000037832 -0.000065387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003360 -0.000028189 0.000047321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000174257 -0.000296898 0.000008937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000161739 0.000076859 0.000009864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000518007 0.000252142 -0.000027516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000148904 0.000087049 0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008619 -0.000108238 0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000055514 -0.000015284 -0.000001711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000217876 -0.000164627 0.000007095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000100910 0.000046238 -0.000000321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000062856 0.000038395 0.000002850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000027732 0.000137443 0.000004315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000171103 0.000345507 0.000020466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007049 0.000000592 -0.000000554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014320 0.000015002 -0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002349 0.000013654 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024702 -0.000027167 -0.000021428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024110 -0.000026120 0.000018503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012502 -0.000069294 -0.000000051</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.25356534"
                        y3="-0.68269355"
                        z3="-1.12946091"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.25240205"
                        y3="-0.68189435"
                        z3="1.13297213"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.47118925"
                        y3="1.63894656"
                        z3="-0.0014031"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.75901084"
                        y3="-0.61532607"
                        z3="-0.0025104"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.0075433"
                        y3="0.43364183"
                        z3="-0.001586"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.91704182"
                        y3="-1.03460609"
                        z3="-0.00095404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26477612"
                        y3="0.1369018"
                        z3="0.00040163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.50137099"
                        y3="-1.05038809"
                        z3="-0.00023067"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52434761"
                        y3="0.25872911"
                        z3="-0.00095397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.63432761"
                        y3="1.40012542"
                        z3="0.00034122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.76837641"
                        y3="1.45411342"
                        z3="-0.00034348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65106214"
                        y3="-2.35976999"
                        z3="-0.00163968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7666325"
                        y3="0.02537309"
                        z3="0.00121228"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.01264357"
                        y3="-2.01844072"
                        z3="-0.00018708"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.22730313"
                        y3="2.31798986"
                        z3="0.00081368"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.30059402"
                        y3="2.40807474"
                        z3="-0.00039236"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.31094687"
                        y3="-2.4589722"
                        z3="-0.88029171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.31164538"
                        y3="-2.45948747"
                        z3="0.87644073"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.92705789"
                        y3="-3.19124479"
                        z3="-0.00157512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.08630959999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6F3NO2)]</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="-3.41169"
                        y3="1.27933"
                        z3="0.00115"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.25357"
                        y3="-0.68269"
                        z3="-1.12946"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.2524"
                        y3="-0.68189"
                        z3="1.13297"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.47119"
                        y3="1.63895"
                        z3="-0.0014"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.75901"
                        y3="-0.61533"
                        z3="-0.00251"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.00754"
                        y3="0.43364"
                        z3="-0.00159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.91704"
                        y3="-1.03461"
                        z3="-0.00095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26478"
                        y3="0.1369"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.50137"
                        y3="-1.05039"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52435"
                        y3="0.25873"
                        z3="-0.00095"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.63433"
                        y3="1.40013"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.76838"
                        y3="1.45411"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65106"
                        y3="-2.35977"
                        z3="-0.00164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.76663"
                        y3="0.02537"
                        z3="0.00121"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.01264"
                        y3="-2.01844"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2273"
                        y3="2.31799"
                        z3="0.00081"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.30059"
                        y3="2.40808"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.31095"
                        y3="-2.45897"
                        z3="-0.88029"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.31164"
                        y3="-2.45949"
                        z3="0.87644"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.92706"
                        y3="-3.19124"
                        z3="-0.00158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 6 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.08630959999994</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/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/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-29514.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=000144223-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144223</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">19 19 19 16 16 14 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="20">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 1 1 0 0 2 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="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000518 0.000121 0.001462 0.000483</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.523090e-07</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">888.2179089109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-3.411694"
                                 y3="1.279328"
                                 z3="0.001147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.253565"
                                 y3="-0.682694"
                                 z3="-1.129461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.252402"
                                 y3="-0.681894"
                                 z3="1.132972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.471189"
                                 y3="1.638947"
                                 z3="-0.001403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.759011"
                                 y3="-0.615326"
                                 z3="-0.00251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.007543"
                                 y3="0.433642"
                                 z3="-0.001586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.917042"
                                 y3="-1.034606"
                                 z3="-0.000954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.264776"
                                 y3="0.136902"
                                 z3="0.000402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.501371"
                                 y3="-1.050388"
                                 z3="-0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.524348"
                                 y3="0.258729"
                                 z3="-0.000954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.634328"
                                 y3="1.400125"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.768376"
                                 y3="1.454113"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.651062"
                                 y3="-2.35977"
                                 z3="-0.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.766633"
                                 y3="0.025373"
                                 z3="0.001212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.012644"
                                 y3="-2.018441"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.227303"
                                 y3="2.31799"
                                 z3="0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.300594"
                                 y3="2.408075"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.310947"
                                 y3="-2.458972"
                                 z3="-0.880292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.311645"
                                 y3="-2.459487"
                                 z3="0.876441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.927058"
                                 y3="-3.191245"
                                 z3="-0.001575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.08630959999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.269980 0.000000 2.269977 2.262433 0.000000 6.892272 7.203114 7.202762 0.000000 7.416788 7.102871 7.103074 2.272573 0.000000 6.474704 6.459085 6.458990 1.291405 1.290364 0.000000 4.908386 4.334897 4.335257 3.697506 2.872731 2.554593 0.000000 2.431953 2.429734 2.429773 4.968451 5.079792 4.282612 2.476442 0.000000 3.727943 2.997487 2.998017 4.797266 4.282539 3.809833 1.418501 1.411540 0.000000 5.040450 4.998826 4.998790 2.386460 2.399519 1.493473 1.428823 2.791784 2.411913 0.000000 2.779992 3.531995 3.531567 4.112458 4.833578 3.767933 2.886982 1.411806 2.454117 2.441858 0.000000 4.183723 4.692213 4.691864 2.709126 3.636823 2.460738 2.493155 2.422551 2.807986 1.414368 1.403743 0.000000 6.234945 5.304708 5.305334 4.393472 2.736153 3.105349 1.514875 3.838683 2.519415 2.621563 4.399980 3.914695 0.000000 1.410144 1.420170 1.420239 6.443140 6.557022 5.788592 3.833148 1.505993 2.507723 4.297322 2.537059 3.812819 5.020453 0.000000 4.078078 2.842746 2.843752 5.786298 4.973674 4.708993 2.166015 2.170040 1.094772 3.409081 3.439436 3.902648 2.685486 2.693261 0.000000 2.418756 3.793068 3.792375 4.747308 5.785126 4.635158 3.979713 2.181410 3.445715 3.436880 1.092747 2.174631 5.492397 2.761454 4.341741 0.000000 4.845589 5.618542 5.618024 2.302833 3.896764 2.609993 3.463981 3.426274 3.899749 2.160961 2.181716 1.092382 4.780709 4.713768 4.994508 2.529502 0.000000 6.892056 5.846456 6.177547 4.348741 2.503282 3.102352 2.178308 4.505550 3.266152 2.962747 4.933841 4.297217 1.103322 5.721087 3.466253 6.009570 5.048087 0.000000 6.892132 6.176747 5.846731 4.348829 2.503668 3.102483 2.178308 4.505493 3.266064 2.962829 4.933854 4.297289 1.103331 5.720967 3.466107 6.009589 5.048190 1.756733 0.000000 6.229831 5.004255 5.005190 5.459245 3.828226 4.179500 2.156662 3.985060 2.573651 3.501296 4.849599 4.648068 1.102512 4.897958 2.266697 5.915484 5.611766 1.795415 1.795401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6F3NO2</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="3.336111"
                                 y3="-1.30482"
                                 z3="-0.000744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.181289"
                                 y3="0.657801"
                                 z3="-1.130769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.181302"
                                 y3="0.656424"
                                 z3="1.131664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.547473"
                                 y3="-1.650774"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.830819"
                                 y3="0.604067"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.081435"
                                 y3="-0.446391"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.988023"
                                 y3="1.017703"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.191465"
                                 y3="-0.158134"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.430419"
                                 y3="1.030669"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.597896"
                                 y3="-0.274423"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.558511"
                                 y3="-1.420103"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.844298"
                                 y3="-1.471306"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.719411"
                                 y3="2.344322"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.693541"
                                 y3="-0.049587"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.943613"
                                 y3="1.997705"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.149662"
                                 y3="-2.339143"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.378409"
                                 y3="-2.424209"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.379555"
                                 y3="2.445059"
                                 z3="-0.878248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.379337"
                                 y3="2.445125"
                                 z3="0.878485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.993758"
                                 y3="3.174358"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 6 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.08630959999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,7,8,10,14,1,2,3,6,4,5/E:(9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:20FFFO1O1NC3C3C3C3C3C3CCHHHHHH/rB:;;;;s4s5;;;s7s8;s6s7;s8;s10s11;s7;s1s2s3s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5264885 0.3540958 0.3048207</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= 4656 NPrTT= 24622 LenC2= 4229 LenP2D= 14756.</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= 152 RedAO= T EigKep= 5.26D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-811.823774930723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.957167395374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133392464651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.174015129209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216847733835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.176370862779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002355733571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.113525425418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062845437362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.204432383155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090906957738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210059580996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005627197840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210255087608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195506612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210272353257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017265649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270123024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002230233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210268027933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002095091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270292790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002264857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270411360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270459211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270464429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270464549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270464566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.210270464573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-812.210270465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.086937092970e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.686563723534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177441834861e+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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   402653184 MDV=   334952205</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952205 LenY=   334928660</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652828 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=69407879.</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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 3.68D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 5.08D+02 5.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 1.28D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 1.06D-03 4.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 1.67D-07 5.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 1.69D-11 4.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 3.13D-15 9.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 310 with 63 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 103.98 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">142.954 -1.622 117.841 0.000 0.000 51.143</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.988 -6.601 301.843 0.002 -0.009 81.887</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">PT694.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T04:33:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-24.32546 -24.31875 -24.31873 -18.81757 -18.81625 -14.22913 -10.17262 -10.00193 -9.97996 -9.97976 -9.96116 -9.96059 -9.96009 -9.92012 -1.20645 -1.13246 -1.12750 -1.12534 -0.97120 -0.84853 -0.78264 -0.74986 -0.70599 -0.66488 -0.62953 -0.59654 -0.57071 -0.53422 -0.53254 -0.52673 -0.50676 -0.48677 -0.47683 -0.44895 -0.43846 -0.42080 -0.41009 -0.40855 -0.40417 -0.40347 -0.38127 -0.37748 -0.36992 -0.36038 -0.35904 -0.35724 -0.35333 -0.28803 -0.28300 -0.27233 -0.27215 -0.25278</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.15790 -0.08781 -0.08607 0.01455 0.02161 0.02354 0.03853 0.07595 0.08526 0.08635 0.10782 0.11982 0.12911 0.13804 0.15443 0.15957 0.16734 0.18049 0.18742 0.21567 0.22112 0.22851 0.24390 0.24470 0.26528 0.27012 0.27983 0.31546 0.31874 0.32529 0.32952 0.33067 0.34961 0.35605 0.35688 0.36631 0.37363 0.38092 0.42202 0.44853 0.45878 0.46281 0.48509 0.51527 0.53670 0.54114 0.57701 0.57870 0.60553 0.62804 0.65795 0.66908 0.69329 0.72433 0.72663 0.74435 0.75256 0.79399 0.82222 0.85726 0.85778 0.88050 0.88772 0.90124 0.93397 0.93812 0.96762 0.99634 1.01765 1.05558 1.06666 1.07367 1.07834 1.11230 1.13648 1.15192 1.22828 1.28106 1.31490 1.37148 1.40071 1.56127 1.73055 1.74812 1.84475 2.17582 22.19211 22.37704 22.49792 22.54068 22.60209 22.61648 22.67561 22.73557 31.32473 41.43783 41.53792 52.87938 52.91827 53.04530</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">F F F O O N C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.158475 -0.159868 -0.159897 -0.199442 -0.191337 0.026800 0.406729 0.316622 -0.471969 0.216499 -0.371201 -0.339310 -0.765260 0.264483 0.271033 0.278457 0.297412 0.259393 0.259372 0.219959</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">F F F O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.158475 -0.159868 -0.159897 -0.199442 -0.191337 0.026800 0.406729 0.316622 -0.200936 0.216499 -0.092744 -0.041898 -0.026536 0.264483</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">3.11883616e-01 3.55958495e-01 -1.66231509e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.42953671e+02 -1.62222497e+00 1.17841024e+02 2.05347509e-04 1.04299802e-04 5.11433665e+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">-17.6412 -10.9586 -5.6827 -0.0006 0.0002 0.0008 5.3549 7.6911 68.0354</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">-17.5448 -10.5980 68.0344 137.6826 153.3279 220.9907 238.0753 244.5846 265.9899 322.6856 338.4584 384.4449 433.0140 437.2314 468.6431 488.5744 551.6116 563.0174 587.8392 626.4577 673.7963 693.1017 738.2160 764.1829 859.7215 868.7818 893.3327 989.5596 997.2103 1000.9968 1021.3975 1041.5860 1054.3360 1073.6351 1161.0301 1187.2678 1206.7042 1268.8251 1301.3686 1360.3590 1376.1257 1407.7142 1422.1821 1454.4208 1462.9047 1481.0979 1589.8265 1621.2248 3000.3958 3085.5492 3103.3852 3155.4896 3176.7458 3194.1083</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">6.2644 14.6832 9.7027 9.9821 4.5904 1.6473 1.7950 10.8205 10.3294 4.9405 7.9698 6.3225 3.8801 7.7332 5.5313 10.6771 6.0065 5.5048 5.6387 12.3742 4.1436 7.9892 4.7675 9.5708 1.4083 6.8033 1.4165 2.5767 2.2319 1.6698 6.4383 1.5609 4.3429 3.8637 1.5399 2.4166 5.6958 1.7884 2.6498 4.5512 4.1666 1.5433 3.4473 1.0452 1.7075 1.5913 7.4645 6.5054 1.0366 1.0960 1.1016 1.0925 1.0893 1.0970</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0011 0.0010 0.0265 0.1115 0.0636 0.0474 0.0599 0.3814 0.4306 0.3031 0.5379 0.5506 0.4286 0.8710 0.7158 1.5016 1.0768 1.0281 1.1480 2.8612 1.1084 2.2613 1.5308 3.2930 0.6133 3.0255 0.6660 1.4866 1.3076 0.9858 3.9574 0.9977 2.8444 2.6240 1.2230 2.0071 4.8866 1.6964 2.6441 4.9623 4.6488 1.8019 4.1081 1.3027 2.1530 2.0567 11.1160 10.0742 5.4984 6.1477 6.2508 6.4092 6.4766 6.5938</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.2268 0.1166 4.4304 5.0368 1.2819 0.8965 0.0602 2.3743 1.1429 0.0699 0.2165 2.5543 1.3525 13.0458 3.9577 2.8298 0.5056 1.8779 0.0976 3.6434 17.3142 3.1065 2.7276 22.2301 60.2452 68.0663 24.4541 106.7747 99.3470 13.0965 183.6535 16.0001 22.0367 80.0012 4.3171 233.8779 94.0044 53.3056 160.0317 56.7081 78.4759 28.8291 33.1878 14.1779 38.2351 0.5298 6.2939 3.3175 6.7413 4.7556 23.3197 1.2323 1.7822 2.2592</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.14 0.00 -0.14 -0.10 0.00 0.14 -0.10 0.00 0.00 0.20 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.28 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 -0.23 0.00 0.00 -0.22 0.13 0.16 0.19 -0.13 -0.16 0.19 0.00 0.00 0.54 0.00 0.00 -0.33 0.00 0.30 0.18 0.00 -0.30 0.18 0.00 0.00 0.52 0.00 0.00 -0.45 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 0.13 0.14 0.04 -0.19 -0.14 -0.04 -0.19 0.00 0.00 0.05 0.00 0.00 0.16 0.22 -0.02 0.11 -0.22 0.02 0.11 0.00 0.00 0.28 0.00 0.00 0.24 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.35 0.00 0.00 -0.31 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.43 0.00 0.00 -0.34 -0.10 -0.01 0.01 0.10 0.01 0.01 0.00 0.00 -0.16 0.29 0.17 0.00 -0.23 0.14 0.00 -0.22 0.14 0.00 -0.17 0.14 0.00 0.14 0.18 0.00 0.00 0.07 0.00 0.07 -0.13 0.00 0.00 -0.24 0.00 0.06 -0.22 0.00 0.01 -0.10 0.00 -0.03 -0.22 0.00 -0.05 -0.14 0.00 0.21 -0.06 0.00 -0.03 -0.01 0.00 0.11 -0.25 0.00 -0.07 -0.25 0.00 -0.11 -0.11 0.00 0.22 0.01 0.00 0.22 0.01 0.00 0.30 -0.14 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 0.25 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 0.08 0.00 0.00 0.39 0.00 0.00 -0.26 0.00 0.00 -0.34 0.09 -0.15 -0.33 -0.09 0.15 -0.33 0.00 0.00 -0.31 0.00 0.00 0.02 -0.07 0.00 0.01 0.07 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 -0.07 -0.46 -0.09 0.42 0.46 0.09 0.42 0.00 0.00 -0.35 0.00 0.00 -0.02 0.07 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               <property>
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</module>
