<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="4.47106"
                        y3="0.34165"
                        z3="0.00014"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.62159"
                        y3="3.20503"
                        z3="0.00039"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.36609"
                        y3="2.62201"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.56792"
                        y3="-0.86386"
                        z3="0.00038"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.89876"
                        y3="-0.99794"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89503"
                        y3="0.53375"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47104"
                        y3="0.31705"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37507"
                        y3="1.32297"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.56728"
                        y3="-1.82321"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.71249"
                        y3="-2.11646"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20765"
                        y3="0.96547"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.84163"
                        y3="0.49645"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.91256"
                        y3="-1.40641"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.19323"
                        y3="-0.0426"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.11055"
                        y3="-1.92681"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.66407"
                        y3="-0.64964"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.32637"
                        y3="-2.88517"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29517"
                        y3="-3.12007"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.46458"
                        y3="2.02514"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.27593"
                        y3="1.49695"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.71256"
                        y3="-2.14602"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76162"
                        y3="-2.8009"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.74615"
                        y3="-0.52457"
                        z3="-0.00053"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.40317"
                        y3="4.19998"
                        z3="0.00043"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C13H8FNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.14360319999992</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/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/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-3883.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=000265036.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265036</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">14 3 24 8 5 6 9 7 10 8 11 8 12 13 17 15 18 14 19 16 20 14 21 16 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3344 1.3843 1.0186 1.2991 1.4728 1.4354 1.3853 1.4341 1.3832 1.4953 1.3818 1.4876 1.3823 1.4084 1.0889 1.4109 1.0869 1.4098 1.0904 1.4106 1.0907 1.3924 1.0895 1.392 1.0899 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 2 5 5 6 4 4 7 4 4 8 5 5 8 3 3 6 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 1 1 11 10 10 16 12 12 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">24 8 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 17 17 15 18 18 14 19 19 16 20 20 14 21 21 11 13 13 16 22 22 15 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">102.5273 114.5129 108.3962 130.9466 120.6572 108.295 131.2595 120.4456 108.6835 121.3785 129.9379 109.0285 120.9754 129.9961 121.4601 132.9431 105.5968 118.9556 121.0486 119.9958 118.3111 121.3857 120.3032 116.148 121.8345 122.0174 118.2064 120.9216 120.872 118.8433 120.0313 121.1255 117.6178 118.3649 124.0174 121.1567 118.9557 119.8876 120.905 119.0702 120.0248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">24 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">8 6 7 7 10 7 10 8 11 8 11 13 17 13 17 8 12 8 12 15 18 15 18 3 7 3 7 14 19 14 19 3 6 3 6 16 20 16 20 14 21 14 21 16 22 16 22 1 13 1 13 15 23 15 23 1 11 1 11 12 23 12 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.9965 179.9921 0.0008 0.0009 179.9936 -179.9895 0.0033 0.0069 -179.9889 179.9984 0.0026 179.9872 -0.0126 -0.0022 179.998 -0.0084 179.99 179.998 -0.0037 -179.9906 0.0085 0.0014 -179.9995 179.9949 -0.0117 -0.0097 179.9837 -0.0017 -179.9987 -179.9965 0.0065 -179.9954 0.0123 0.0065 -179.9858 0.0033 -179.9988 -179.9988 -0.0009 0.001 179.9971 -179.9992 -0.0031 0.0011 -179.9992 -179.9979 0.0017 -179.9923 0.0005 0.0047 179.9975 -0.0007 179.999 -179.9986 0.0011 179.9926 -0.0002 -0.0034 -179.9962 -0.0015 179.9987 179.9988 -0.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 33256 LenC2= 5804 LenP2D= 20109.</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= 176 RedAO= T EigKep= 1.34D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 5 out of a maximum of 140</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="66">0.01078 0.01494 0.01503 0.01537 0.01623 0.01712 0.01729 0.01802 0.02023 0.02035 0.02075 0.02081 0.02083 0.02088 0.02132 0.02139 0.02178 0.02179 0.02197 0.02201 0.03027 0.14348 0.15845 0.16000 0.16000 0.16000 0.16009 0.16022 0.16800 0.20275 0.22002 0.22483 0.22632 0.24352 0.24420 0.24577 0.24926 0.25078 0.25329 0.30205 0.31170 0.32189 0.34664 0.34773 0.34813 0.34848 0.34884 0.34943 0.35015 0.35214 0.36079 0.38428 0.40818 0.41466 0.42493 0.43173 0.45190 0.45315 0.45973 0.46388 0.47241 0.47824 0.49190 0.51541 0.55123 0.70176</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.02363869D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00056634 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.66728 2.74753 1.87447 2.50197 2.79445 2.70400 2.66260 2.71376 2.65814 2.81116 2.65692 2.80403 2.66535 2.67521 2.06869 2.67927 2.07005 2.65953 2.06458 2.67859 2.06221 2.66326 2.06682 2.67675 2.07061 2.07000 1.78943 1.94503 1.88802 2.29793 2.09724 1.89837 2.28343 2.10139 1.89058 2.12280 2.26980 1.88195 2.10773 2.29350 2.09078 2.32655 1.86585 2.07984 2.11539 2.08795 2.07233 2.11359 2.09726 2.03143 2.13648 2.11528 2.06732 2.10083 2.11504 2.07425 2.12391 2.08503 2.06248 2.05989 2.16082 2.10904 2.08788 2.08627 2.10856 2.08768 2.08695 3.14156 -3.14156 -0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00002 -3.14158 -3.14158 0.00000 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00004 -0.00001 -3.14157 0.00000 3.14159 -3.14158 0.00001 -3.14159 -0.00004 0.00001 3.14157 -0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00050 0.00037 -0.00002 -0.00059 0.00005 0.00003 -0.00019 0.00004 -0.00014 0.00022 -0.00013 0.00011 -0.00015 0.00012 0.00001 0.00007 -0.00001 0.00017 -0.00003 0.00012 -0.00002 -0.00016 -0.00003 -0.00015 0.00000 -0.00002 -0.00024 0.00007 0.00004 -0.00013 0.00008 -0.00005 0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00011 0.00000 -0.00010 -0.00009 0.00021 -0.00013 -0.00002 -0.00006 0.00008 -0.00003 0.00001 0.00002 -0.00006 -0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00003 -0.00003 -0.00003 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00025 -0.00001 0.00040 -0.00043 0.00011 0.00004 -0.00021 -0.00009 -0.00017 0.00028 0.00001 -0.00006 -0.00019 0.00017 -0.00006 0.00007 -0.00010 0.00008 -0.00010 -0.00003 0.00007 -0.00015 -0.00011 -0.00017 -0.00005 -0.00004 -0.00034 -0.00067 0.00010 -0.00010 0.00000 -0.00006 0.00013 -0.00007 -0.00015 0.00005 0.00010 0.00010 0.00011 -0.00021 0.00013 -0.00014 0.00001 0.00003 -0.00024 0.00020 -0.00002 -0.00009 0.00011 -0.00011 -0.00004 0.00015 -0.00001 -0.00003 0.00004 -0.00007 0.00005 0.00002 0.00001 -0.00011 0.00010 0.00005 0.00005 -0.00010 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00073 0.00103 -0.00028 -0.00069 0.00007 0.00002 -0.00034 0.00017 -0.00022 0.00061 -0.00028 0.00043 -0.00022 0.00021 0.00006 0.00012 0.00001 0.00039 -0.00004 0.00033 -0.00012 -0.00029 -0.00004 -0.00024 0.00003 -0.00003 -0.00138 0.00087 0.00012 -0.00048 0.00035 -0.00021 -0.00001 0.00022 0.00022 -0.00012 -0.00011 0.00042 -0.00011 -0.00031 -0.00051 0.00107 -0.00055 -0.00012 -0.00030 0.00042 -0.00013 0.00009 0.00004 -0.00023 -0.00013 0.00036 -0.00007 -0.00005 0.00011 -0.00023 0.00009 0.00014 -0.00019 -0.00015 0.00034 0.00001 -0.00006 0.00005 0.00008 0.00002 -0.00009 0.00008 -0.00009 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00007 0.00003 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00010 0.00003 -0.00006 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00009 -0.00004 0.00007 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00099 0.00102 0.00012 -0.00112 0.00018 0.00006 -0.00055 0.00007 -0.00039 0.00089 -0.00027 0.00037 -0.00041 0.00039 0.00000 0.00019 -0.00009 0.00047 -0.00014 0.00030 -0.00005 -0.00044 -0.00015 -0.00041 -0.00002 -0.00007 -0.00172 0.00021 0.00022 -0.00058 0.00035 -0.00027 0.00012 0.00015 0.00007 -0.00007 -0.00001 0.00051 0.00000 -0.00051 -0.00039 0.00093 -0.00054 -0.00009 -0.00053 0.00062 -0.00015 0.00000 0.00015 -0.00034 -0.00017 0.00051 -0.00008 -0.00007 0.00016 -0.00030 0.00014 0.00016 -0.00018 -0.00025 0.00044 0.00006 0.00000 -0.00005 0.00002 0.00007 -0.00009 0.00007 -0.00008 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00006 0.00003 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00009 0.00002 -0.00006 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00008 -0.00003 0.00006 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.66630 2.74855 1.87459 2.50085 2.79463 2.70406 2.66205 2.71383 2.65775 2.81205 2.65665 2.80439 2.66495 2.67560 2.06869 2.67947 2.06996 2.66000 2.06444 2.67889 2.06216 2.66282 2.06667 2.67634 2.07059 2.06992 1.78772 1.94524 1.88824 2.29735 2.09759 1.89810 2.28355 2.10154 1.89066 2.12273 2.26979 1.88246 2.10773 2.29299 2.09039 2.32748 1.86531 2.07975 2.11486 2.08858 2.07218 2.11359 2.09741 2.03109 2.13630 2.11579 2.06724 2.10075 2.11520 2.07395 2.12405 2.08519 2.06230 2.05963 2.16125 2.10910 2.08787 2.08622 2.10858 2.08775 2.08686 -3.14155 3.14154 0.00001 -0.00001 3.14157 -3.14158 0.00000 0.00004 -3.14157 -3.14157 0.00001 3.14157 -0.00001 0.00000 -3.14159 -0.00003 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00005 0.00001 3.14156 0.00000 -3.14159 3.14157 -0.00002 3.14159 0.00005 -0.00002 -3.14156 0.00001 3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000587 0.000097 0.003964 0.000566</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">-1.770045e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">14 3 24 8 5 6 9 7 10 8 11 8 12 13 17 15 18 14 19 16 20 14 21 16 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4115 1.4539 0.9919 1.324 1.4788 1.4309 1.409 1.4361 1.4066 1.4876 1.406 1.4838 1.4104 1.4157 1.0947 1.4178 1.0954 1.4074 1.0925 1.4174 1.0913 1.4093 1.0937 1.4165 1.0957 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 2 5 5 6 4 4 7 4 4 8 5 5 8 3 3 6 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 1 1 11 10 10 16 12 12 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">24 8 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 17 17 15 18 18 14 19 19 16 20 20 14 21 21 11 13 13 16 22 22 15 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">102.5269 111.442 108.1756 131.6617 120.1628 108.7686 130.8308 120.4006 108.3225 121.6274 130.05 107.8279 120.7642 131.4079 119.793 133.3016 106.9055 119.166 121.2031 119.631 118.7357 121.1 120.1643 116.3926 122.411 121.1964 118.4487 120.3685 121.1828 118.8456 121.6911 119.4633 118.1715 118.0229 123.8056 120.8393 119.6264 119.5343 120.8115 119.615 119.5735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">24 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">8 6 7 7 10 7 10 8 11 8 11 13 17 13 17 8 12 8 12 15 18 15 18 3 7 3 7 14 19 14 19 3 6 3 6 16 20 16 20 14 21 14 21 16 22 16 22 1 13 1 13 15 23 15 23 1 11 1 11 12 23 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-180.0016 180.002 -0.0005 0.0001 180.0006 -180.0006 0.0 -0.0014 -180.0007 -180.0008 -0.0001 180.0008 0.0006 0.0 -180.0002 0.0012 180.0008 180.0007 0.0003 -180.0007 -0.0005 -0.0001 180.0002 180.0002 0.0021 -0.0005 180.0014 0.0001 -180.0003 180.0009 0.0005 180.0002 -0.002 0.0008 -180.0015 -0.0003 180.0002 -180.0009 -0.0004 0.0001 -180.0 180.0003 0.0002 0.0 180.0 -180.0003 -0.0002 -180.0003 0.0 0.0001 180.0004 0.0002 180.0002 -180.0003 -0.0002 180.0002 -0.0001 0.0003 -180.0001 0.0 -180.0001 -180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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|-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="4.47106"
                                 y3="0.341648"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.621588"
                                 y3="3.205032"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.366089"
                                 y3="2.622007"
                                 z3="0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.567919"
                                 y3="-0.863856"
                                 z3="0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.898762"
                                 y3="-0.997939"
                                 z3="0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.895025"
                                 y3="0.533751"
                                 z3="0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.471039"
                                 y3="0.317054"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.375072"
                                 y3="1.322974"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.567278"
                                 y3="-1.823212"
                                 z3="0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.712488"
                                 y3="-2.116456"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.207654"
                                 y3="0.965467"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.841633"
                                 y3="0.496449"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.912563"
                                 y3="-1.406406"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.193229"
                                 y3="-0.042595"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.110553"
                                 y3="-1.926809"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.664071"
                                 y3="-0.649641"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.326371"
                                 y3="-2.885166"
                                 z3="0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.29517"
                                 y3="-3.120074"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.46458"
                                 y3="2.025141"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.275928"
                                 y3="1.496946"
                                 z3="-0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.712555"
                                 y3="-2.146023"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.761623"
                                 y3="-2.8009"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.746152"
                                 y3="-0.524572"
                                 z3="-0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.403167"
                                 y3="4.199978"
                                 z3="0.000429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C13H8FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.14360319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.731963 0.000000 5.347714 1.384267 0.000000 4.085064 4.620583 3.608824 0.000000 5.534391 4.264674 3.658927 1.472797 0.000000 3.581191 3.670025 2.439513 1.435376 2.358759 0.000000 5.942150 2.891899 2.556115 2.356247 1.434123 2.375966 0.000000 4.944491 2.257420 1.299064 2.381482 2.379262 1.495333 1.487622 0.000000 3.621956 5.954167 4.847461 1.385309 2.600467 2.450959 3.716465 3.697460 0.000000 6.654212 5.322264 4.926035 2.601781 1.383196 3.717892 2.445459 3.690306 3.292849 0.000000 2.347798 4.436073 3.060764 2.456655 3.674886 1.381801 3.735401 2.607352 2.861261 4.986558 0.000000 7.314331 2.970679 3.262869 3.670896 2.451111 3.736844 1.382285 2.601359 4.981900 2.846444 5.071023 0.000000 2.341924 6.467139 5.194003 2.406598 3.833151 2.799048 4.710232 4.272945 1.408375 4.679238 2.474405 6.060662 0.000000 1.334352 5.807714 4.446217 2.750768 4.202032 2.369370 4.678113 3.820674 2.411289 5.326064 1.409804 6.058888 1.392391 0.000000 7.913707 5.343483 5.312609 3.828972 2.398920 4.700959 2.779016 4.247817 4.678978 1.410869 6.053808 2.438134 6.045556 6.579356 0.000000 8.195304 4.362366 4.645467 4.237408 2.787157 4.710178 2.396641 3.835196 5.361369 2.441357 6.089805 1.410648 6.620031 6.884117 1.391956 0.000000 4.505707 6.766164 5.761369 2.158922 2.917678 3.446020 4.252025 4.539091 1.088936 3.134578 3.950194 5.367269 2.168579 3.400789 4.539245 5.468280 0.000000 6.725543 6.333523 5.816759 2.926025 2.158841 4.259976 3.441624 4.537318 3.142524 1.086924 5.381582 3.933292 4.543311 5.442114 2.172440 3.422679 2.632045 0.000000 2.619181 4.253106 2.892911 3.455955 4.522287 2.165121 4.290298 2.925177 3.951578 5.882238 1.090376 5.522028 3.460665 2.192364 6.833741 6.686914 5.040499 6.372516 0.000000 7.832658 2.377898 3.119764 4.510936 3.446066 4.280724 2.156332 2.906068 5.871975 3.937133 5.509278 1.090691 6.835706 6.649825 3.427747 2.181397 6.354846 5.023970 5.764757 0.000000 2.600738 7.555585 6.274508 3.395981 4.752088 3.888401 5.739024 5.361216 2.169429 5.425124 3.456313 7.066827 1.089505 2.166589 6.826629 7.526870 2.498041 5.101577 4.353855 7.880997 0.000000 8.812076 6.375811 6.398248 4.743108 3.383289 5.727501 3.868903 5.336203 5.417846 2.160421 7.058172 3.423287 6.818312 7.481859 1.089921 2.153470 5.088692 2.487019 7.877581 4.325203 7.502813 0.000000 9.257826 4.865475 5.393136 5.324891 3.876401 5.739593 3.381523 4.745500 6.445608 3.425962 7.111655 2.160943 7.709316 7.953997 2.154403 1.089285 6.515208 4.318091 7.648248 2.499619 8.612713 2.480114 0.000000 7.028033 1.018639 1.888259 5.433930 5.222333 4.326997 3.883517 3.055181 6.715829 6.324003 4.847689 3.973073 7.075102 6.255100 6.360243 5.350747 7.592736 7.320849 4.437272 3.288406 8.151217 7.387463 5.787653 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9283103 0.3984729 0.2787995</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.92632 -9.91983 -9.91881 -9.91833 -9.91800 -9.91657 -9.91596 -9.91250 -9.91094 -9.90894 -9.90808 -1.13930 -1.03213 -0.83778 -0.79429 -0.78632 -0.73013 -0.70290 -0.69072 -0.65886 -0.61423 -0.57946 -0.55228 -0.53666 -0.53020 -0.49419 -0.48006 -0.45950 -0.44786 -0.42617 -0.41411 -0.41389 -0.40587 -0.40037 -0.39465 -0.39128 -0.37855 -0.35539 -0.35165 -0.34258 -0.32476 -0.32097 -0.30873 -0.30215 -0.27898 -0.25659 -0.23943 -0.23317 -0.21324 -0.20036</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13091 0.86137 1.02384 0.90343 1.14942 1.40812 1.39207 0.32583 0.47594 0.49656 1.13246 0.85927 0.96107 0.93732 1.05099 1.02564 1.32039 0.31405 0.26260 0.52376 1.16003 0.82990 0.91866 0.76724 0.91224 1.02747 0.87990 0.04004 0.17787 0.28006 1.17429 0.81373 0.75238 0.43887 0.91860 0.92021 0.79285 -0.09884 -0.18887 0.22011 1.17432 0.81370 0.75621 0.42625 0.91431 0.93390 0.77386 -0.09763 -0.15458 0.21499 1.17433 0.81374 0.75424 0.43853 0.92035 0.91001 0.78321 -0.07736 -0.22691 0.22355 1.17430 0.81376 0.75229 0.43004 0.93300 0.89567 0.79911 -0.08415 -0.17979 0.22662 1.17434 0.81375 0.76709 0.36618 0.92027 0.87792 0.79665 0.33680 0.07386 0.20979 1.17432 0.81402 0.74984 0.54281 0.91963 0.95351 0.76452 0.03854 0.17903 0.23601 1.17431 0.81401 0.74965 0.54341 0.92485 0.94820 0.76972 0.08457 0.16732 0.24001 1.17427 0.81402 0.74554 0.58469 0.92162 0.95203 0.78557 0.15960 0.25510 0.23191 1.17435 0.81396 0.75417 0.56492 0.92968 0.96075 0.73986 0.05125 0.20569 0.22442 1.17431 0.81413 0.74916 0.53669 0.93949 0.91513 0.79063 0.13351 0.10661 0.25507 1.17443 0.81396 0.78408 0.26649 0.72210 0.96082 0.84364 0.01506 -0.12951 0.19009 1.17440 0.81410 0.75778 0.51012 0.92506 0.94039 0.74874 0.03320 0.08887 0.23947 1.17438 0.81412 0.75429 0.51789 0.94482 0.91647 0.76115 0.16190 -0.04940 0.24572 0.51834 0.22740 0.51986 0.22719 0.50892 0.18963 0.51362 0.19097 0.51184 0.23039 0.51854 0.24931 0.51846 0.24554 0.46841 0.14223</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1337 -0.2377 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1469</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.5977 -69.5571 -95.3760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7493 0.0012 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4207 15.6198 -10.1991 -4.7493 0.0012 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.1719 47.8381 -0.0497 -11.6418 -15.8048 -0.0259 11.6265 6.3012 -0.0114 -0.0029</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3125.0490 -984.6993 -100.5514 -40.4636 -0.0229 -109.9635 -0.0206 -0.0665 -0.0414 -658.4799 -569.0282 -276.1379 -0.0100 -0.0231 -6.7609</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="4.577169"
                                 y3="0.359775"
                                 z3="0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.652057"
                                 y3="3.212701"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.318201"
                                 y3="2.634129"
                                 z3="0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.566234"
                                 y3="-0.864437"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.907558"
                                 y3="-0.985551"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.899727"
                                 y3="0.527052"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.479416"
                                 y3="0.331737"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.364573"
                                 y3="1.310956"
                                 z3="0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.585896"
                                 y3="-1.83682"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.736989"
                                 y3="-2.121616"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.235753"
                                 y3="0.965018"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.878434"
                                 y3="0.5109"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.938292"
                                 y3="-1.418348"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.22293"
                                 y3="-0.038053"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.1430"
                                 y3="-1.939078"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.706505"
                                 y3="-0.639517"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.350127"
                                 y3="-2.905834"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.313075"
                                 y3="-3.13169"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.504889"
                                 y3="2.023876"
                                 z3="0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.306069"
                                 y3="1.514897"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.762284"
                                 y3="-2.137549"
                                 z3="0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.802782"
                                 y3="-2.813889"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.795634"
                                 y3="-0.522519"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.464109"
                                 y3="4.186658"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C13H8FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.14360319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.851455 0.000000 5.397901 1.453932 0.000000 4.193602 4.641537 3.608627 0.000000 5.647313 4.263754 3.667346 1.478760 0.000000 3.681245 3.704633 2.433746 1.430894 2.356745 0.000000 6.056650 2.886131 2.578648 2.369708 1.436061 2.387146 0.000000 5.032451 2.296573 1.323985 2.366165 2.359826 1.487602 1.483827 0.000000 3.711165 5.998499 4.859523 1.408985 2.634762 2.461446 3.754833 3.703083 0.000000 6.784239 5.334992 4.962869 2.623992 1.406627 3.737340 2.466837 3.696765 3.335067 0.000000 2.418377 4.490784 3.051002 2.476732 3.699341 1.405981 3.768756 2.623237 2.876215 5.030904 0.000000 7.457135 2.967108 3.326093 3.709082 2.474614 3.778195 1.410444 2.638102 5.044009 2.869326 5.134309 0.000000 2.418190 6.520576 5.198780 2.435872 3.870126 2.817859 4.751730 4.284626 1.415660 4.727879 2.484753 6.128319 0.000000 1.411464 5.859428 4.436233 2.782255 4.237769 2.390945 4.716863 3.832754 2.432168 5.379780 1.407363 6.126009 1.409338 0.000000 8.055169 5.363183 5.375287 3.861771 2.430312 4.735550 2.814981 4.275790 4.730002 1.417811 6.112672 2.464221 6.103546 6.643716 0.000000 8.343731 4.365815 4.711408 4.278655 2.820256 4.751658 2.429663 3.869477 5.426144 2.464875 6.155077 1.417449 6.690284 6.955489 1.416473 0.000000 4.591079 6.815393 5.785716 2.186730 2.963887 3.462306 4.299788 4.552089 1.094705 3.185167 3.970873 5.436432 2.175978 3.425136 4.595956 5.541275 0.000000 6.847285 6.353440 5.851021 2.944867 2.184114 4.275849 3.467419 4.542770 3.175015 1.095424 5.420074 3.964695 4.583629 5.490531 2.184251 3.455349 2.672762 0.000000 2.657739 4.323598 2.888295 3.478611 4.549885 2.194774 4.328743 2.956699 3.968567 5.931158 1.092527 5.591893 3.469401 2.183377 6.899541 6.758335 5.063153 6.415350 0.000000 7.967419 2.370294 3.190617 4.544883 3.464837 4.320250 2.176357 2.948557 5.930036 3.960585 5.569036 1.091276 6.898983 6.711146 3.457822 2.191312 6.420516 5.055966 5.833207 0.000000 2.626912 7.611850 6.278476 3.440283 4.809836 3.910797 5.794203 5.378023 2.197067 5.499296 3.457777 7.149364 1.093715 2.167668 6.908136 7.617540 2.531553 5.171806 4.347241 7.956254 0.000000 8.960789 6.398859 6.467086 4.784210 3.424199 5.768490 3.910626 5.369881 5.476542 2.178702 7.123486 3.450889 6.884011 7.554197 1.095722 2.176502 5.153730 2.509909 7.949257 4.357190 7.595239 0.000000 9.414239 4.882002 5.478306 5.372759 3.915550 5.791263 3.424479 4.795407 6.515467 3.451437 7.187014 2.177983 7.785635 8.033186 2.176657 1.095395 6.591705 4.351550 7.731867 2.523860 8.708977 2.497224 0.000000 7.151369 0.991926 1.929625 5.443882 5.202067 4.356654 3.854951 3.078740 6.751652 6.314173 4.905909 3.938466 7.127217 6.310033 6.351639 5.321682 7.630424 7.319906 4.520019 3.245169 8.204314 7.380856 5.768484 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9228589 0.3870336 0.2726769</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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 33256 LenC2= 5791 LenP2D= 19990.</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= 176 RedAO= T EigKep= 1.42D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</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">-728.851966500556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.868027893441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016061392885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.974540508662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106512615221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.762303567383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.212236941279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.031890239136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269586671754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.045878682697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013988443560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047078163531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001199480834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047241639366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163475835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047249016754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007377388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047251071196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002054442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047327931822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076860626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047327743907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328103832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328189588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328213013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328213594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328213639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328213664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.047328213649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-729.047328214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.262702863800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.678940413622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235888759618e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.39463958e-01 -9.35202313e-02 -1.54941691e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057747529 0.016812075 -0.000005825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027337000 0.038052921 -0.000001233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039481506 0.006790073 0.000003527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012469843 0.012339055 -0.000004287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011396113 0.015487142 -0.000000272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018702584 -0.002101013 0.000006940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016568213 0.004515359 0.000010815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137762 -0.033551637 -0.000020732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005427353 -0.008910879 -0.000001124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004457860 -0.009431556 -0.000000053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008377949 0.002706153 0.000004657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017037368 0.007513091 0.000003033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002773434 -0.012012605 0.000004358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039140837 -0.002121285 0.000008444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014032 -0.015516241 0.000001550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010684020 0.010260412 -0.000003520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382170 -0.003978032 -0.000001470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888900 -0.005323832 0.000000018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002428172 0.000940635 -0.000001001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293434 0.000366736 -0.000000229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004411202 0.000646522 -0.000001649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060875 -0.002836679 -0.000001034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004299276 -0.000343700 -0.000001225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008240028 -0.020302714 0.000000313</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057747529</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013567066</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">-729.058441272068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058461724955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020452888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058448650348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013074607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058468608471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019958122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546145740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077537269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545389284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000756456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546452397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001063113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546414637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546479944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546480579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546480748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546480749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058546480754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-729.058546481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.255660378255e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.657377326681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225524072790e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-24.274171 -18.820919 -14.067813 -9.995269 -9.960213 -9.933455 -9.927668 -9.927520 -9.926803 -9.926090 -9.925657 -9.924700 -9.920169 -9.918737 -9.916619 -9.915636 -1.101907 -1.001631 -0.839751 -0.793471 -0.784234 -0.732802 -0.702188 -0.689686 -0.660843 -0.614850 -0.578917 -0.553354 -0.536069 -0.522760 -0.489547 -0.472418 -0.458930 -0.444192 -0.420247 -0.412955 -0.408000 -0.401252 -0.398450 -0.388668 -0.382787 -0.379724 -0.352640 -0.346556 -0.344817 -0.326616 -0.320219 -0.312299 -0.306148 -0.278693 -0.259121 -0.244140 -0.240814 -0.216060 -0.205387 -0.109298 -0.070554 -0.043897 -0.009879 0.005725 0.011517 0.047019 0.059944 0.094262 0.103666 0.105050 0.121198 0.122459 0.124534 0.134226 0.147509 0.161215 0.164983 0.185375 0.196217 0.202077 0.221288 0.222149 0.249289 0.249320 0.261315 0.268951 0.274702 0.276269 0.288964 0.293090 0.300935 0.311673 0.314845 0.332209 0.339763 0.344087 0.353428 0.360426 0.367924 0.373150 0.374333 0.377109 0.385055 0.387760 0.389186 0.401307 0.405438 0.417624 0.427871 0.434905 0.438681 0.458885 0.459502 0.462698 0.471864 0.518056 0.518147 0.530130 0.534302 0.551112 0.578011 0.583165 0.591453 0.593790 0.605286 0.626005 0.635872 0.647422 0.664259 0.681661 0.703053 0.731567 0.774674 0.781583 0.807480 0.824047 0.848190 0.894846 0.898514 0.913328 0.917665 0.942538 0.954293 0.958059 0.980519 0.997367 1.011037 1.032321 1.071230 1.111884 1.130076 1.158106 1.166658 1.170227 1.206591 1.225562 1.255284 1.294157 1.364837 1.396436 1.442481 1.475583 1.589725 1.932174 22.224827 22.419980 22.491697 22.553551 22.580504 22.600413 22.622125 22.664210 22.698035 22.712575 22.723051 22.777469 22.799035 31.486230 41.422840 52.991527</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">37.167938 29.118099 22.047453 15.957627 15.952015 15.952325 15.953127 15.950965 15.954995 15.952532 15.954862 15.953297 15.956008 15.954571 15.954398 15.955951 3.671477 2.506495 1.701438 1.948639 1.546310 1.650361 1.695307 1.641062 1.806030 1.605479 1.755889 1.575432 1.458377 1.877633 1.438436 1.873328 1.639456 1.645546 1.677763 1.507653 1.549517 1.325016 1.516954 1.661936 1.819899 1.546380 1.736266 1.512671 1.750817 2.028067 1.336933 1.514850 2.103071 1.538497 1.384666 2.139407 1.172192 1.734378 1.453229 1.740633 1.448039 1.494651 1.624652 2.523726 1.741931 2.479430 2.015007 1.296080 1.867375 1.345649 1.200913 1.877008 1.281539 1.312775 1.262926 1.412045 1.338366 1.233022 1.897943 1.329126 1.086340 1.739378 1.258667 1.539567 1.476413 1.486538 1.630848 1.289403 1.644972 1.348565 1.710497 1.634900 1.340207 1.358698 1.827360 1.896337 1.773533 1.965895 1.466660 1.858016 1.465043 1.953757 1.510030 2.221149 2.207191 2.313093 2.063707 2.033195 2.150214 1.526079 2.058763 2.190468 1.556885 1.491500 2.050410 1.565989 2.043899 1.920165 1.570458 2.370459 2.062998 2.318334 3.026877 2.512748 2.314420 3.189619 2.800417 2.812620 2.403836 2.264512 2.496396 2.492560 2.649548 2.356230 2.381979 2.439389 3.145057 3.370459 3.003652 2.783364 2.622361 2.885111 2.797709 2.868977 2.950855 3.000570 2.912951 2.840071 2.718196 3.142413 2.697320 2.807881 2.890134 2.826919 2.937480 2.968290 2.950548 2.842410 2.861803 3.267360 3.908821 2.940599 4.543979 6.423683 57.414022 57.405604 57.410617 57.407030 57.403085 57.409358 57.415463 57.400902 57.403840 57.392207 57.395007 57.383814 57.380881 80.062998 105.852302 135.434648</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.255660378255D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT843S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 16:47:04 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F O N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.167498 -0.387561 0.006596 0.256671 0.244674 0.286317 0.239144 -0.336650 -0.372231 -0.416069 -0.624334 -0.419044 -0.414731 0.358843 -0.232139 -0.241327 0.254258 0.252954 0.301454 0.295409 0.257769 0.232145 0.235998 0.389353</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="50">-9.93346 -9.92767 -9.92752 -9.92680 -9.92609 -9.92566 -9.92470 -9.92017 -9.91874 -9.91662 -9.91564 -1.10191 -1.00163 -0.83975 -0.79347 -0.78423 -0.73280 -0.70219 -0.68969 -0.66084 -0.61485 -0.57892 -0.55335 -0.53607 -0.52276 -0.48955 -0.47242 -0.45893 -0.44419 -0.42025 -0.41295 -0.40800 -0.40125 -0.39845 -0.38867 -0.38279 -0.37972 -0.35264 -0.34656 -0.34482 -0.32662 -0.32022 -0.31230 -0.30615 -0.27869 -0.25912 -0.24414 -0.24081 -0.21606 -0.20539</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.10930 -0.07055 -0.04390 -0.00988 0.00573 0.01152 0.04702 0.05994 0.09426 0.10367 0.10505 0.12120 0.12246 0.12453 0.13423 0.14751 0.16121 0.16498 0.18537 0.19622 0.20208 0.22129 0.22215 0.24929 0.24932 0.26131 0.26895 0.27470 0.27627 0.28896 0.29309 0.30093 0.31167 0.31484 0.33221 0.33976 0.34409 0.35343 0.36043 0.36792 0.37315 0.37433 0.37711 0.38506 0.38776 0.38919 0.40131 0.40544 0.41762 0.42787 0.43491 0.43868 0.45888 0.45950 0.46270 0.47186 0.51806 0.51815 0.53013 0.53430 0.55111 0.57801 0.58316 0.59145 0.59379 0.60529 0.62600 0.63587 0.64742 0.66426 0.68166 0.70305 0.73157 0.77467 0.78158 0.80748 0.82405 0.84819 0.89485 0.89851 0.91333 0.91766 0.94254 0.95429 0.95806 0.98052 0.99737 1.01104 1.03232 1.07123 1.11188 1.13008 1.15811 1.16666 1.17023 1.20659 1.22556 1.25528 1.29416 1.36484 1.39644 1.44248 1.47558 1.58972 1.93217 22.22483 22.41998 22.49170 22.55355 22.58050 22.60041 22.62212 22.66421 22.69803 22.71258 22.72305 22.77747 22.79904 31.48623 41.42284 52.99153</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13099 0.86133 1.02607 0.91547 1.11947 1.40120 1.39521 0.35725 0.48740 0.50920 1.13251 0.85926 0.96420 0.93565 1.02193 1.03492 1.32290 0.33264 0.26149 0.53951 1.16024 0.82971 0.93056 0.81470 0.86285 1.01099 0.87410 0.07428 0.18044 0.28612 1.17432 0.81375 0.75146 0.45862 0.91323 0.91748 0.78699 -0.09277 -0.17381 0.22085 1.17435 0.81373 0.75415 0.45688 0.90705 0.92881 0.77096 -0.10200 -0.16391 0.21879 1.17434 0.81377 0.75283 0.45357 0.91255 0.90988 0.78705 -0.07293 -0.20478 0.22823 1.17432 0.81380 0.75085 0.44659 0.92405 0.89210 0.79912 -0.08555 -0.18605 0.22786 1.17438 0.81374 0.76982 0.38134 0.91958 0.87445 0.78450 0.30203 0.04995 0.21275 1.17436 0.81404 0.74979 0.55282 0.90916 0.94771 0.76197 0.03724 0.17781 0.23905 1.17435 0.81403 0.74959 0.55675 0.91810 0.93967 0.76400 0.08396 0.16380 0.24280 1.17430 0.81403 0.74665 0.58578 0.91046 0.95375 0.77918 0.14809 0.23919 0.22992 1.17439 0.81398 0.75551 0.57112 0.91588 0.96011 0.73277 0.05288 0.19655 0.22494 1.17435 0.81414 0.75080 0.54597 0.93690 0.90868 0.78083 0.12160 0.09516 0.25275 1.17454 0.81397 0.78061 0.32226 0.69536 0.94776 0.83803 0.00840 -0.13279 0.19992 1.17444 0.81412 0.75801 0.52445 0.92031 0.93224 0.74232 0.03213 0.08690 0.24203 1.17441 0.81414 0.75439 0.53100 0.94008 0.90752 0.75584 0.15449 -0.04507 0.24949 0.51512 0.23269 0.51595 0.23555 0.50728 0.19230 0.51216 0.19009 0.50930 0.23393 0.51553 0.25426 0.51528 0.25168 0.48301 0.13727</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F O N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.203581 -0.404995 -0.023984 0.229878 0.241187 0.245507 0.242918 -0.282534 -0.363967 -0.407062 -0.581358 -0.398130 -0.381184 0.351939 -0.226957 -0.236283 0.252186 0.248500 0.300425 0.297752 0.256774 0.230211 0.233043 0.379715</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.97410044e-01 -2.87713165e-01 -4.24330343e-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">-2.5352 -0.7313 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6385</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.8245 -70.4892 -95.8735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6322 -0.0006 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7621 15.5732 -9.8111 -4.6322 -0.0006 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.9505 40.9320 -0.0429 -11.7738 -18.8510 -0.0207 11.2246 5.9793 -0.0095 -0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3250.2038 -1012.5066 -101.4610 -47.7371 -0.1063 -110.0772 -0.0013 -0.0938 -0.0284 -666.3832 -587.1352 -279.2090 -0.0077 -0.0304 -7.1877</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">-729.0585465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.657E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.056E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2839851,11.5782935,-7.2943084,-3.4439554,-0.0004164,0.0007488</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8F1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.99741 -0.2877132 -0.0000424</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="4.57716942"
                        y3="0.35977537"
                        z3="0.00046846">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000477541 -0.000142334 0.000000200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000481204 0.000140948 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000434611 -0.000682294 0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000245851 -0.000034887 0.000000851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000189935 -0.000252447 0.000000414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000275646 -0.000084840 -0.000003296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000060006 -0.000175396 -0.000002048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000284132 0.000950170 0.000005116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000234134 0.000041350 0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000163673 0.000054986 0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000133799 0.000178035 -0.000000615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000194553 0.000148436 -0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000248386 0.000167053 0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000427678 -0.000190888 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000126460 0.000163705 -0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016557 -0.000229365 0.000000233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000067012 0.000005732 -0.000000109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003716 0.000015320 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000046815 -0.000018358 0.000000062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021140 -0.000014415 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000029042 0.000014971 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001037 -0.000000264 -0.000000048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016639 -0.000007963 0.000000136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000121141 -0.000047253 -0.000000539</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.65205675"
                        y3="3.21270065"
                        z3="0.00019037"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.31820071"
                        y3="2.6341289"
                        z3="0.00022344"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.56623433"
                        y3="-0.86443694"
                        z3="0.00014228"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90755799"
                        y3="-0.98555134"
                        z3="0.00005191"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89972658"
                        y3="0.52705184"
                        z3="0.00023113"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47941556"
                        y3="0.33173727"
                        z3="0.00008362"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36457337"
                        y3="1.3109559"
                        z3="0.0001647"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58589588"
                        y3="-1.83681961"
                        z3="0.00016413"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.73698908"
                        y3="-2.1216157"
                        z3="-0.00004058"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.23575317"
                        y3="0.96501826"
                        z3="0.00034463"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87843374"
                        y3="0.51089955"
                        z3="0.0000284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.93829174"
                        y3="-1.41834798"
                        z3="0.00027527"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22293003"
                        y3="-0.0380532"
                        z3="0.00036278"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.14300042"
                        y3="-1.93907792"
                        z3="-0.00009973"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7065052"
                        y3="-0.63951691"
                        z3="-0.00006572"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.35012733"
                        y3="-2.90583401"
                        z3="0.00009998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31307482"
                        y3="-3.13168998"
                        z3="-0.00006307"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.50488931"
                        y3="2.02387631"
                        z3="0.00040903"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.30606936"
                        y3="1.51489689"
                        z3="0.00005006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.76228378"
                        y3="-2.13754908"
                        z3="0.00029539"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.80278236"
                        y3="-2.81388863"
                        z3="-0.00017168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.79563407"
                        y3="-0.52251943"
                        z3="-0.00011388"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.46410916"
                        y3="4.18665778"
                        z3="0.00026809"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.14360319999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8FNO)]</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="4.57717"
                        y3="0.35978"
                        z3="0.00047"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.65206"
                        y3="3.2127"
                        z3="0.00019"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3182"
                        y3="2.63413"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.56623"
                        y3="-0.86444"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90756"
                        y3="-0.98555"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89973"
                        y3="0.52705"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47942"
                        y3="0.33174"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36457"
                        y3="1.31096"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5859"
                        y3="-1.83682"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.73699"
                        y3="-2.12162"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.23575"
                        y3="0.96502"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87843"
                        y3="0.5109"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.93829"
                        y3="-1.41835"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22293"
                        y3="-0.03805"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1430"
                        y3="-1.93908"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70651"
                        y3="-0.63952"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.35013"
                        y3="-2.90583"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.31307"
                        y3="-3.13169"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.50489"
                        y3="2.02388"
                        z3="0.00041"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.30607"
                        y3="1.5149"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.76228"
                        y3="-2.13755"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.80278"
                        y3="-2.81389"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.79563"
                        y3="-0.52252"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.46411"
                        y3="4.18666"
                        z3="0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C13H8FNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.14360319999992</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/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/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-4317.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=000265036-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265036</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000950 0.000205 0.003612 0.000727</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.276472e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">977.2286624626</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="4.577169"
                                 y3="0.359775"
                                 z3="0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.652057"
                                 y3="3.212701"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.318201"
                                 y3="2.634129"
                                 z3="0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.566234"
                                 y3="-0.864437"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.907558"
                                 y3="-0.985551"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.899727"
                                 y3="0.527052"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.479416"
                                 y3="0.331737"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.364573"
                                 y3="1.310956"
                                 z3="0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.585896"
                                 y3="-1.83682"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.736989"
                                 y3="-2.121616"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.235753"
                                 y3="0.965018"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.878434"
                                 y3="0.5109"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.938292"
                                 y3="-1.418348"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.22293"
                                 y3="-0.038053"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.1430"
                                 y3="-1.939078"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.706505"
                                 y3="-0.639517"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.350127"
                                 y3="-2.905834"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.313075"
                                 y3="-3.13169"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.504889"
                                 y3="2.023876"
                                 z3="0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.306069"
                                 y3="1.514897"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.762284"
                                 y3="-2.137549"
                                 z3="0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.802782"
                                 y3="-2.813889"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.795634"
                                 y3="-0.522519"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.464109"
                                 y3="4.186658"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C13H8FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.14360319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.851456 0.000000 5.397901 1.453932 0.000000 4.193602 4.641537 3.608627 0.000000 5.647312 4.263754 3.667346 1.478760 0.000000 3.681245 3.704634 2.433747 1.430895 2.356745 0.000000 6.056650 2.886132 2.578649 2.369708 1.436060 2.387147 0.000000 5.032451 2.296573 1.323985 2.366165 2.359826 1.487602 1.483828 0.000000 3.711165 5.998500 4.859524 1.408985 2.634762 2.461446 3.754834 3.703083 0.000000 6.784239 5.334993 4.962869 2.623992 1.406627 3.737340 2.466837 3.696766 3.335067 0.000000 2.418377 4.490785 3.051002 2.476732 3.699341 1.405980 3.768757 2.623236 2.876215 5.030903 0.000000 7.457135 2.967108 3.326093 3.709082 2.474615 3.778196 1.410443 2.638103 5.044009 2.869327 5.134309 0.000000 2.418189 6.520577 5.198780 2.435873 3.870126 2.817859 4.751730 4.284626 1.415660 4.727879 2.484752 6.128319 0.000000 1.411464 5.859428 4.436233 2.782255 4.237769 2.390945 4.716864 3.832754 2.432168 5.379780 1.407363 6.126009 1.409338 0.000000 8.055168 5.363184 5.375287 3.861770 2.430312 4.735551 2.814980 4.275790 4.730001 1.417811 6.112672 2.464221 6.103546 6.643716 0.000000 8.343731 4.365815 4.711408 4.278655 2.820256 4.751658 2.429662 3.869477 5.426144 2.464875 6.155076 1.417449 6.690284 6.955489 1.416473 0.000000 4.591079 6.815393 5.785716 2.186730 2.963887 3.462307 4.299788 4.552089 1.094705 3.185166 3.970873 5.436433 2.175979 3.425136 4.595956 5.541274 0.000000 6.847284 6.353440 5.851021 2.944866 2.184115 4.275849 3.467419 4.542770 3.175015 1.095423 5.420074 3.964696 4.583630 5.490531 2.184250 3.455349 2.672762 0.000000 2.657739 4.323599 2.888295 3.478611 4.549884 2.194773 4.328744 2.956699 3.968567 5.931158 1.092527 5.591893 3.469401 2.183377 6.899540 6.758334 5.063153 6.415350 0.000000 7.967418 2.370294 3.190617 4.544883 3.464837 4.320250 2.176357 2.948557 5.930036 3.960586 5.569036 1.091275 6.898983 6.711146 3.457822 2.191312 6.420516 5.055966 5.833206 0.000000 2.626912 7.611850 6.278477 3.440283 4.809836 3.910797 5.794203 5.378023 2.197067 5.499296 3.457777 7.149365 1.093715 2.167668 6.908136 7.617540 2.531554 5.171807 4.347241 7.956254 0.000000 8.960788 6.398860 6.467086 4.784210 3.424199 5.768490 3.910626 5.369882 5.476542 2.178702 7.123485 3.450890 6.884011 7.554197 1.095722 2.176502 5.153729 2.509908 7.949257 4.357191 7.595239 0.000000 9.414238 4.882002 5.478306 5.372759 3.915550 5.791264 3.424479 4.795407 6.515467 3.451437 7.187014 2.177983 7.785636 8.033186 2.176658 1.095395 6.591705 4.351550 7.731867 2.523860 8.708977 2.497225 0.000000 7.151369 0.991926 1.929625 5.443882 5.202066 4.356654 3.854951 3.078740 6.751653 6.314173 4.905909 3.938466 7.127217 6.310033 6.351639 5.321683 7.630424 7.319906 4.520019 3.245169 8.204315 7.380857 5.768484 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8FNO</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="-4.55738"
                                 y3="0.314508"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.679938"
                                 y3="3.149699"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.344442"
                                 y3="2.574924"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.549944"
                                 y3="-0.921111"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.923497"
                                 y3="-1.046418"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.879477"
                                 y3="0.471321"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.499101"
                                 y3="0.269237"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.387049"
                                 y3="1.251624"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.572368"
                                 y3="-1.890589"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.749693"
                                 y3="-2.184838"
                                 z3="0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.214251"
                                 y3="0.913086"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.898623"
                                 y3="0.444419"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.923568"
                                 y3="-1.468271"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.204278"
                                 y3="-0.087172"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.156217"
                                 y3="-2.006302"
                                 z3="0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.723418"
                                 y3="-0.708349"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.339642"
                                 y3="-2.96027"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.322907"
                                 y3="-3.193702"
                                 z3="0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.480373"
                                 y3="1.972706"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.329113"
                                 y3="1.447195"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.749603"
                                 y3="-2.185125"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.813508"
                                 y3="-2.882986"
                                 z3="0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.812875"
                                 y3="-0.59445"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.494762"
                                 y3="4.124186"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C13H8FNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.14360319999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9228588 0.3870336 0.2726769</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= 6328 NPrTT= 33256 LenC2= 5791 LenP2D= 19990.</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= 176 RedAO= T EigKep= 1.42D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</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">-728.875780927725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.869811308964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005969618761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.991394967056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121583658092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.027013889451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035618922395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.052785255994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025771366544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.057468746051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004683490056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058409993760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000941247709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058450389506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040395746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058465009261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014619755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545468850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080459589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545187825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000281025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545720754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545737977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545780018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545783258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545783347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545783358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.058545783362</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">-729.058545783</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">7.255660425448e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.657377323878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.225524073087e+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=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523676 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=124093500.</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= 15576 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.87D-15 1.33D-09 XBig12= 7.19D+02 2.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.87D-15 1.33D-09 XBig12= 2.20D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.87D-15 1.33D-09 XBig12= 1.70D+00 2.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.87D-15 1.33D-09 XBig12= 1.14D-03 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.87D-15 1.33D-09 XBig12= 1.73D-07 4.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 8.87D-15 1.33D-09 XBig12= 2.20D-11 6.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.87D-15 1.33D-09 XBig12= 5.21D-15 9.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 371 with 75 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 160.97 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">234.629 1.430 191.809 0.010 -0.006 56.467</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.814 10.772 481.214 0.022 -0.017 84.500</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">PT1223.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 16:52:17 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-24.27417 -18.82092 -14.06781 -9.99527 -9.96021 -9.93345 -9.92767 -9.92752 -9.92680 -9.92609 -9.92566 -9.92470 -9.92017 -9.91874 -9.91662 -9.91564 -1.10191 -1.00163 -0.83975 -0.79347 -0.78423 -0.73280 -0.70219 -0.68969 -0.66084 -0.61485 -0.57892 -0.55335 -0.53607 -0.52276 -0.48955 -0.47242 -0.45893 -0.44419 -0.42025 -0.41295 -0.40800 -0.40125 -0.39845 -0.38867 -0.38279 -0.37972 -0.35264 -0.34656 -0.34482 -0.32662 -0.32022 -0.31230 -0.30615 -0.27869 -0.25912 -0.24414 -0.24081 -0.21606 -0.20539</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.10930 -0.07055 -0.04390 -0.00988 0.00573 0.01152 0.04702 0.05994 0.09426 0.10367 0.10505 0.12120 0.12246 0.12453 0.13423 0.14751 0.16121 0.16498 0.18538 0.19622 0.20208 0.22129 0.22215 0.24929 0.24932 0.26132 0.26895 0.27470 0.27627 0.28896 0.29309 0.30093 0.31167 0.31484 0.33221 0.33976 0.34409 0.35343 0.36043 0.36792 0.37315 0.37433 0.37711 0.38505 0.38776 0.38919 0.40131 0.40544 0.41763 0.42787 0.43491 0.43868 0.45889 0.45950 0.46270 0.47186 0.51806 0.51815 0.53013 0.53430 0.55111 0.57801 0.58316 0.59145 0.59379 0.60529 0.62600 0.63587 0.64742 0.66426 0.68166 0.70305 0.73157 0.77467 0.78158 0.80748 0.82405 0.84819 0.89485 0.89851 0.91333 0.91766 0.94254 0.95429 0.95806 0.98052 0.99737 1.01104 1.03232 1.07123 1.11188 1.13008 1.15810 1.16666 1.17023 1.20659 1.22556 1.25528 1.29416 1.36484 1.39644 1.44248 1.47558 1.58972 1.93217 22.22483 22.41998 22.49170 22.55355 22.58050 22.60041 22.62212 22.66421 22.69803 22.71257 22.72305 22.77747 22.79904 31.48623 41.42284 52.99153</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">F O N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.203581 -0.404995 -0.023983 0.229863 0.241192 0.245525 0.242916 -0.282540 -0.363967 -0.407061 -0.581357 -0.398131 -0.381182 0.351939 -0.226957 -0.236283 0.252186 0.248500 0.300424 0.297750 0.256773 0.230211 0.233043 0.379716</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">F O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.203581 -0.025280 -0.023983 0.229863 0.241192 0.245525 0.242916 -0.282540 -0.111781 -0.158561 -0.280933 -0.100381 -0.124408 0.351939 0.003254 -0.003240</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.96583331e-01 -2.90548447e-01 4.17426840e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34629223e+02 1.43039760e+00 1.91809495e+02 1.02256607e-02 -5.84595103e-03 5.64671549e+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">-0.0003 0.0003 0.0005 0.9106 8.2117 10.2182 74.6027 107.7533 133.2138</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000129344 0.000180156 -0.000000675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000200326 0.000146779 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000245241 0.000167662 0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000425850 -0.000191054 -0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000127287 0.000160928 -0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000015965 -0.000229341 0.000000212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000066570 0.000005647 -0.000000118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004630 0.000015875 -0.000000152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000047783 -0.000019299 0.000000091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000019816 -0.000013666 0.000000079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000028719 0.000014309 -0.000000024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001090 -0.000000168 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000016527 -0.000007492 0.000000124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000120562 -0.000047444 -0.000000552</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.652057"
                        y3="3.212701"
                        z3="0.00019"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.318201"
                        y3="2.634129"
                        z3="0.000223"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.566234"
                        y3="-0.864437"
                        z3="0.000142"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.907558"
                        y3="-0.985551"
                        z3="0.000052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.899727"
                        y3="0.527052"
                        z3="0.000231"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.479416"
                        y3="0.331737"
                        z3="0.000084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.364573"
                        y3="1.310956"
                        z3="0.000165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.585896"
                        y3="-1.83682"
                        z3="0.000164"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.736989"
                        y3="-2.121616"
                        z3="-0.000041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.235753"
                        y3="0.965018"
                        z3="0.000345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.878434"
                        y3="0.5109"
                        z3="0.000028"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.938292"
                        y3="-1.418348"
                        z3="0.000275"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22293"
                        y3="-0.038053"
                        z3="0.000363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1430"
                        y3="-1.939078"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.706505"
                        y3="-0.639517"
                        z3="-0.000066"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.350127"
                        y3="-2.905834"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.313075"
                        y3="-3.13169"
                        z3="-0.000063"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.504889"
                        y3="2.023876"
                        z3="0.000409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.306069"
                        y3="1.514897"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.762284"
                        y3="-2.137549"
                        z3="0.000295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.802782"
                        y3="-2.813889"
                        z3="-0.000172"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.795634"
                        y3="-0.522519"
                        z3="-0.000114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.464109"
                        y3="4.186658"
                        z3="0.000268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.14360319999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8FNO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15-16)12(10)7-8/h1-7,16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24FON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
