<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="0.20313"
                        y3="-0.52393"
                        z3="2.17324"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.43354"
                        y3="-2.16303"
                        z3="1.7244"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.73325"
                        y3="-2.42345"
                        z3="0.28155"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.80461"
                        y3="-1.88246"
                        z3="-1.04129"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.70944"
                        y3="0.32226"
                        z3="2.08352"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.66029"
                        y3="1.13423"
                        z3="0.45555"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-0.06312"
                        y3="0.84386"
                        z3="-0.90954"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.3109"
                        y3="-0.57271"
                        z3="-1.82962"/>
                  <atom elementType="F"
                        id="a9"
                        x3="2.73942"
                        y3="-0.78749"
                        z3="-1.27964"/>
                  <atom elementType="F"
                        id="a10"
                        x3="3.68323"
                        y3="-1.77564"
                        z3="0.31819"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-2.56287"
                        y3="1.39041"
                        z3="-0.19185"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-1.56173"
                        y3="0.63158"
                        z3="1.49118"/>
                  <atom elementType="F"
                        id="a13"
                        x3="5.42848"
                        y3="-0.24711"
                        z3="-1.04034"/>
                  <atom elementType="F"
                        id="a14"
                        x3="5.22038"
                        y3="0.4058"
                        z3="0.94698"/>
                  <atom elementType="F"
                        id="a15"
                        x3="5.45916"
                        y3="2.38941"
                        z3="-1.11639"/>
                  <atom elementType="F"
                        id="a16"
                        x3="3.54528"
                        y3="1.86145"
                        z3="-1.81718"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-4.37898"
                        y3="0.00369"
                        z3="0.69577"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-5.10951"
                        y3="-0.48967"
                        z3="-1.38671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.96684"
                        y3="-1.02093"
                        z3="1.1741"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.04823"
                        y3="-1.36861"
                        z3="-0.04727"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.15989"
                        y3="-0.03949"
                        z3="0.90337"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.84985"
                        y3="-0.21445"
                        z3="-0.61068"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.2831"
                        y3="-0.54347"
                        z3="-0.06757"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.05107"
                        y3="0.23697"
                        z3="0.29166"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.54605"
                        y3="0.37442"
                        z3="-0.2270"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.19267"
                        y3="-0.78101"
                        z3="0.47011"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.29671"
                        y3="1.84109"
                        z3="-0.69393"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.29166"
                        y3="0.11071"
                        z3="-0.35766"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.41772"
                        y3="0.9990"
                        z3="0.05879"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.05882"
                        y3="2.13808"
                        z3="0.94673"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.64435"
                        y3="0.72955"
                        z3="-0.39332"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.32703"
                        y3="-1.44922"
                        z3="-0.4087"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.09269"
                        y3="-1.38384"
                        z3="1.39597"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84264"
                        y3="2.49887"
                        z3="0.08652"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.46342"
                        y3="1.79972"
                        z3="1.81264"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.44526"
                        y3="2.88165"
                        z3="0.41378"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.9409"
                        y3="2.66204"
                        z3="1.33795"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.51124"
                        y3="1.32776"
                        z3="-0.14191"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.87261"
                        y3="-0.10188"
                        z3="-1.05157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 F 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">492.11235119999964</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/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/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-17959.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=000102170.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000102170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 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="39">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 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="39">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 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="38">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 19 19 20 21 22 23 24 25 26 26 27 28 29 29 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 26 28 28 20 21 22 23 24 25 26 27 32 33 34 29 30 31 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3522 1.3509 1.3533 1.3506 1.3512 1.352 1.3521 1.3516 1.3506 1.3517 1.3513 1.3543 1.3515 1.3542 1.3529 1.3516 1.4402 1.3979 1.2052 1.5673 1.5684 1.5672 1.5679 1.5687 1.5694 1.5399 1.5593 1.1121 1.1093 1.1171 1.4935 1.4882 1.3348 1.104 1.1015 1.098 1.0829 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">26 1 1 1 2 2 20 3 3 3 4 4 19 5 5 5 6 6 19 7 7 7 8 8 20 9 9 9 10 10 21 11 11 11 12 12 22 13 13 13 14 14 23 17 17 17 24 24 32 15 15 15 16 16 25 17 17 18 28 28 30 29 29 29 35 35 36 29 29 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">28 2 20 21 20 21 21 4 19 22 19 22 22 6 19 23 19 23 23 8 20 24 20 24 24 10 21 25 21 25 25 12 22 26 22 26 26 14 23 27 23 27 27 24 32 33 32 33 33 16 25 34 25 34 34 18 29 29 30 31 31 35 36 37 36 37 37 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.4806 101.8212 109.0447 109.097 109.4129 109.6667 116.752 101.868 108.7839 109.2971 109.2498 109.6651 116.9142 101.9568 109.0354 109.6075 108.6228 109.7958 116.7883 101.9237 108.8116 110.3303 108.9354 109.5012 116.3553 102.1555 108.9916 109.7819 109.1674 108.9002 116.8344 101.8331 109.2573 108.9622 108.4598 110.9686 116.3645 101.9607 108.5184 110.9024 109.0385 108.5073 116.8636 105.5825 110.5898 103.8606 113.2777 112.9003 110.1141 102.2441 109.7136 109.1927 110.6061 110.2284 114.1827 120.4384 109.1274 130.4148 116.0901 118.5797 125.326 111.3125 111.2434 112.5875 106.6166 107.4604 107.3212 123.0619 123.6173 113.3196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">28 28 28 26 26 1 1 1 2 2 2 21 21 21 1 1 1 2 2 2 20 20 20 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 19 19 19 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 13 13 13 14 14 14 23 23 23 17 17 18 18 28 28 28 31 31 31 28 28 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">26 26 26 28 28 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">24 32 33 18 29 3 4 22 3 4 22 3 4 22 5 6 23 5 6 23 5 6 23 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 13 14 27 13 14 27 13 14 27 17 32 33 17 32 33 17 32 33 15 16 34 15 16 34 15 16 34 30 31 30 31 35 36 37 35 36 37 38 39 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">105.0653 -17.8248 -135.9285 3.4796 -177.9622 -68.7572 -179.175 55.5835 41.818 -68.5998 166.1587 167.0754 56.6576 -68.5838 45.9793 -64.3571 170.8591 -64.7502 -175.0867 60.1296 170.12 59.7836 -65.0002 178.7288 -70.9293 53.3918 -70.3845 39.9574 164.2786 54.6485 164.9904 -70.6885 -174.549 74.6337 -49.4334 -63.3284 -174.1456 61.7873 60.8604 -49.9568 -174.024 43.5704 -66.6493 167.4407 -67.8346 -178.0542 56.0357 168.1348 57.9152 -67.9949 -58.3789 -168.6699 67.8802 52.7008 -57.5902 178.96 176.9039 66.6129 -56.837 -27.4679 93.6915 -140.2845 83.8709 -154.9697 -28.9457 -151.4901 -30.3307 95.6933 -39.0576 72.9918 -161.9944 72.1517 -175.7988 -50.785 -164.1265 -52.077 72.9368 35.2923 -145.4122 -146.3406 32.955 -50.6897 68.0611 -171.4287 130.0685 -111.1806 9.3295 -179.6732 -0.1049 -0.4487 179.1197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 20503 NPrTT= 109486 LenC2= 15226 LenP2D= 46376.</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= 326 RedAO= T EigKep= 1.84D-03 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 19 out of a maximum of 209</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="111">0.00167 0.00228 0.00234 0.00292 0.00407 0.00551 0.00634 0.00735 0.00913 0.00979 0.01487 0.01702 0.01770 0.02917 0.02950 0.04177 0.04349 0.04570 0.04812 0.04897 0.05049 0.05278 0.05408 0.05654 0.05756 0.05888 0.06771 0.06792 0.06908 0.06997 0.07287 0.07371 0.07512 0.07944 0.08022 0.09585 0.11228 0.13572 0.13887 0.13895 0.14301 0.14784 0.15004 0.15361 0.15481 0.15764 0.15971 0.15991 0.16001 0.16007 0.16110 0.17902 0.19599 0.19829 0.20370 0.20444 0.20909 0.21180 0.21714 0.22490 0.23286 0.23970 0.24646 0.24831 0.24950 0.24999 0.25154 0.25361 0.25611 0.25716 0.25849 0.25953 0.26260 0.26464 0.26774 0.27567 0.28293 0.29442 0.31647 0.32091 0.32426 0.32888 0.33045 0.33251 0.33516 0.33665 0.33906 0.35422 0.35625 0.37313 0.39081 0.40076 0.44155 0.49291 0.50497 0.53808 0.53921 0.54293 0.54413 0.54466 0.54595 0.54668 0.54708 0.54750 0.54847 0.55023 0.55100 0.55186 0.56660 0.58442 1.00757</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.81330321D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154026 0.00000176 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.68270 2.66987 2.69404 2.66655 2.68740 2.67642 2.66852 2.68573 2.66571 2.66939 2.69023 2.69773 2.66686 2.68186 2.67493 2.67949 2.76544 2.69877 2.36197 2.98277 2.98483 2.98269 2.97436 2.97494 2.98871 2.89760 2.94306 2.08940 2.07914 2.08365 2.82359 2.86072 2.57557 2.08718 2.08727 2.08373 2.06927 2.07003 2.02125 1.86609 1.87425 1.85781 1.85591 1.87189 2.12437 1.87581 1.83509 1.85808 1.87223 1.87694 2.13259 1.85976 1.84180 1.87896 1.90179 1.88797 2.08173 1.87798 1.88451 1.90140 1.82986 1.86546 2.09376 1.88465 1.89335 1.89216 1.90219 1.87431 2.01348 1.85152 1.83698 1.91602 1.87643 1.94238 2.02971 1.87740 1.85555 1.91407 1.89003 1.87840 2.04248 1.88568 1.92374 1.87295 1.91870 1.92580 1.93584 1.88700 1.88035 1.89771 1.90703 1.91405 1.97547 2.12684 1.92517 2.23113 2.07987 2.03577 2.16751 1.94079 1.93706 1.92965 1.85862 1.89782 1.89785 2.11514 2.10861 2.05943 1.91914 -0.17767 -2.28751 0.06746 -3.08361 -1.05031 -3.04348 1.06406 0.94246 -1.05072 3.05682 3.08898 1.09580 -1.07984 1.00989 -0.98140 3.12361 -0.98269 -2.97398 1.13104 -3.12172 1.17018 -1.00799 -3.03773 -1.03916 1.05476 -1.03151 0.96706 3.06098 1.14199 3.14056 -1.04871 -2.87022 1.36503 -0.74434 -0.86682 -2.91476 1.25906 1.31799 -0.72995 -2.83932 1.03013 -0.93819 -3.12842 -0.99432 -2.96264 1.13032 -3.07032 1.24454 -0.94569 -0.87474 -2.88779 1.27004 1.15748 -0.85556 -2.98092 -3.00126 1.26888 -0.85648 -0.92341 1.17657 -2.96605 1.12102 -3.06219 -0.92162 -3.00571 -0.90574 1.23483 -0.95160 1.09453 -3.05034 1.08580 3.13193 -1.01294 -3.06598 -1.01985 1.11846 0.04387 -3.10674 -3.10792 0.02466 -1.04585 1.01976 3.12732 2.10549 -2.11209 -0.00453 -3.13498 0.00318 -0.00291 3.13526</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00002 0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00003 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00007 0.00003 0.00006 0.00006 -0.00019 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00001 0.00004 -0.00009 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00002 -0.00007 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00010 -0.00011 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00011 0.00011 -0.00012 -0.00012 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">-0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00003 -0.00004 -0.00007 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00013 0.00000 0.00011 -0.00003 -0.00006 -0.00005 0.00003 0.00005 0.00007 0.00001 0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 -0.00006 -0.00014 0.00019 -0.00001 0.00001 -0.00008 -0.00006 0.00017 -0.00003 -0.00006 -0.00014 0.00001 -0.00002 0.00023 -0.00004 0.00002 0.00012 0.00002 0.00007 -0.00002 -0.00019 -0.00012 0.00004 -0.00003 -0.00014 0.00004 0.00019 0.00004 -0.00007 -0.00008 -0.00001 0.00000 0.00011 -0.00013 -0.00002 0.00002 0.00011 -0.00007 0.00007 0.00004 0.00001 -0.00005 0.00006 0.00002 -0.00009 -0.00007 0.00001 0.00000 0.00012 0.00001 -0.00009 -0.00004 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00008 0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00019 0.00009 0.00022 -0.00013 -0.00028 0.00053 0.00056 0.00041 0.00050 0.00053 0.00038 0.00039 0.00042 0.00027 -0.00016 -0.00001 -0.00029 -0.00006 0.00009 -0.00019 0.00001 0.00016 -0.00011 -0.00055 -0.00044 -0.00054 -0.00052 -0.00041 -0.00051 -0.00047 -0.00036 -0.00046 0.00010 0.00030 0.00022 0.00015 0.00034 0.00027 0.00030 0.00050 0.00043 -0.00032 -0.00034 -0.00040 -0.00035 -0.00036 -0.00043 -0.00029 -0.00030 -0.00037 0.00048 0.00059 0.00054 0.00034 0.00045 0.00040 0.00032 0.00043 0.00038 0.00027 0.00034 0.00029 0.00028 0.00035 0.00030 0.00035 0.00042 0.00037 0.00014 0.00013 0.00017 -0.00004 -0.00005 -0.00001 0.00010 0.00009 0.00013 0.00024 0.00035 0.00008 0.00019 -0.00125 -0.00124 -0.00116 -0.00137 -0.00136 -0.00128 0.00008 0.00000 0.00020 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00002 0.00000 -0.00003 -0.00005 -0.00008 0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00004 -0.00004 0.00001 -0.00002 -0.00003 0.00006 0.00004 -0.00002 0.00004 0.00007 0.00001 0.00017 0.00006 0.00014 0.00008 0.00016 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00002 0.00002 -0.00012 0.00001 0.00006 -0.00001 0.00013 -0.00006 -0.00013 0.00006 0.00006 -0.00003 0.00013 0.00006 -0.00025 0.00003 -0.00015 0.00026 -0.00005 -0.00003 -0.00004 0.00008 -0.00006 0.00010 -0.00009 0.00008 -0.00009 -0.00010 -0.00009 0.00000 0.00005 0.00006 0.00007 0.00008 0.00001 0.00009 -0.00004 0.00006 -0.00018 -0.00015 0.00002 -0.00006 0.00011 0.00016 -0.00010 0.00016 0.00008 0.00001 0.00002 -0.00022 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00007 0.00000 0.00000 -0.00007 0.00005 0.00004 0.00007 -0.00011 -0.00003 -0.00019 -0.00020 0.00178 -0.00197 0.00077 0.00062 0.00061 0.00088 0.00072 0.00071 0.00082 0.00067 0.00066 -0.00146 -0.00140 -0.00127 -0.00144 -0.00138 -0.00125 -0.00148 -0.00141 -0.00129 -0.00059 -0.00058 -0.00060 -0.00050 -0.00049 -0.00052 -0.00047 -0.00045 -0.00048 0.00083 0.00097 0.00081 0.00098 0.00112 0.00096 0.00085 0.00099 0.00083 -0.00086 -0.00094 -0.00085 -0.00105 -0.00112 -0.00103 -0.00093 -0.00101 -0.00092 0.00165 0.00175 0.00152 0.00156 0.00167 0.00144 0.00172 0.00183 0.00160 -0.00055 -0.00035 -0.00053 -0.00037 -0.00017 -0.00034 -0.00051 -0.00031 -0.00049 0.00050 0.00050 0.00051 0.00038 0.00038 0.00039 0.00059 0.00059 0.00060 0.00181 0.00173 -0.00222 -0.00230 0.00015 0.00016 0.00027 0.00023 0.00024 0.00035 0.00024 0.00008 0.00016 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.68272 2.66988 2.69401 2.66650 2.68732 2.67647 2.66854 2.68570 2.66574 2.66940 2.69018 2.69777 2.66682 2.68187 2.67491 2.67946 2.76549 2.69881 2.36195 2.98282 2.98490 2.98271 2.97453 2.97499 2.98885 2.89767 2.94322 2.08944 2.07910 2.08362 2.82362 2.86072 2.57555 2.08721 2.08725 2.08374 2.06928 2.07005 2.02113 1.86610 1.87431 1.85781 1.85605 1.87183 2.12423 1.87587 1.83515 1.85805 1.87236 1.87700 2.13234 1.85979 1.84165 1.87922 1.90175 1.88794 2.08169 1.87806 1.88444 1.90151 1.82977 1.86554 2.09367 1.88455 1.89326 1.89216 1.90224 1.87437 2.01355 1.85159 1.83699 1.91611 1.87639 1.94244 2.02953 1.87726 1.85557 1.91401 1.89014 1.87856 2.04237 1.88583 1.92382 1.87296 1.91872 1.92559 1.93581 1.88698 1.88040 1.89767 1.90703 1.91405 1.97548 2.12681 1.92517 2.23112 2.07990 2.03572 2.16753 1.94074 1.93713 1.92965 1.85862 1.89775 1.89790 2.11518 2.10868 2.05932 1.91911 -0.17786 -2.28771 0.06924 -3.08559 -1.04953 -3.04286 1.06467 0.94334 -1.04999 3.05754 3.08980 1.09647 -1.07918 1.00843 -0.98280 3.12234 -0.98413 -2.97536 1.12978 -3.12319 1.16877 -1.00928 -3.03832 -1.03974 1.05415 -1.03202 0.96657 3.06046 1.14152 3.14011 -1.04919 -2.86938 1.36600 -0.74353 -0.86583 -2.91363 1.26002 1.31884 -0.72896 -2.83849 1.02927 -0.93913 -3.12927 -0.99536 -2.96376 1.12929 -3.07125 1.24353 -0.94661 -0.87310 -2.88604 1.27156 1.15905 -0.85389 -2.97948 -2.99954 1.27071 -0.85488 -0.92396 1.17622 -2.96658 1.12065 -3.06235 -0.92197 -3.00623 -0.90605 1.23434 -0.95110 1.09503 -3.04984 1.08618 3.13231 -1.01255 -3.06539 -1.01926 1.11906 0.04568 -3.10501 -3.11014 0.02236 -1.04570 1.01992 3.12759 2.10571 -2.11185 -0.00417 -3.13474 0.00326 -0.00275 3.13526</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">0.000193 0.000033 0.006538 0.001540</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">-1.070697e-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="38">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 19 19 20 21 22 23 24 25 26 26 27 28 29 29 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 26 28 28 20 21 22 23 24 25 26 27 32 33 34 29 30 31 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4196 1.4128 1.4256 1.4111 1.4221 1.4163 1.4121 1.4212 1.4106 1.4126 1.4236 1.4276 1.4112 1.4192 1.4155 1.4179 1.4634 1.4281 1.2499 1.5784 1.5795 1.5784 1.574 1.5743 1.5816 1.5333 1.5574 1.1057 1.1002 1.1026 1.4942 1.5138 1.3629 1.1045 1.1045 1.1027 1.095 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">26 1 1 1 2 2 20 3 3 3 4 4 19 5 5 5 6 6 19 7 7 7 8 8 20 9 9 9 10 10 21 11 11 11 12 12 22 13 13 13 14 14 23 17 17 17 24 24 32 15 15 15 16 16 25 17 17 18 28 28 30 29 29 29 35 35 36 29 29 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">28 2 20 21 20 21 21 4 19 22 19 22 22 6 19 23 19 23 23 8 20 24 20 24 24 10 21 25 21 25 25 12 22 26 22 26 26 14 23 27 23 27 27 24 32 33 32 33 33 16 25 34 25 34 34 18 29 29 30 31 31 35 36 37 36 37 37 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">115.8091 106.9191 107.3864 106.4448 106.336 107.2512 121.7172 107.4758 105.1428 106.46 107.2708 107.5409 122.1884 106.5565 105.5276 107.6565 108.9648 108.1729 119.2746 107.6004 107.9742 108.9422 104.8433 106.8832 119.9639 107.9822 108.4812 108.4128 108.9874 107.3902 115.364 106.084 105.251 109.7797 107.5113 111.2902 116.294 107.5672 106.3151 109.6679 108.2905 107.6243 117.0254 108.0414 110.2222 107.3124 109.9334 110.3405 110.9156 108.1174 107.7362 108.7305 109.2647 109.6671 113.1863 121.8591 110.304 127.8343 119.1678 116.6408 124.1892 111.1991 110.9853 110.5607 106.4912 108.7372 108.7387 121.1883 120.8146 117.9968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">28 28 28 26 26 1 1 1 2 2 2 21 21 21 1 1 1 2 2 2 20 20 20 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 19 19 19 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 13 13 13 14 14 14 23 23 23 17 17 18 18 28 28 28 31 31 31 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">26 26 26 28 28 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">24 32 33 18 29 3 4 22 3 4 22 3 4 22 5 6 23 5 6 23 5 6 23 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 13 14 27 13 14 27 13 14 27 17 32 33 17 32 33 17 32 33 15 16 34 15 16 34 15 16 34 30 31 30 31 35 36 37 35 36 37 38 39 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">109.9589 -10.1798 -131.0649 3.8651 -176.678 -60.1781 -174.3788 60.9659 53.9991 -60.2016 175.1431 176.9854 62.7848 -61.8705 57.8624 -56.2301 178.9699 -56.3039 -170.3963 64.8036 -178.8612 67.0464 -57.7537 -174.0492 -59.5397 60.433 -59.1012 55.4082 175.381 65.4313 179.9408 -60.0864 -164.4513 78.2105 -42.6475 -49.665 -167.0032 72.1388 75.5151 -41.8231 -162.6811 59.0222 -53.7544 -179.2453 -56.9701 -169.7467 64.7624 -175.9165 71.3068 -54.184 -50.119 -165.4579 72.7678 66.319 -49.02 -170.7942 -171.9596 72.7015 -49.0727 -52.9075 67.4124 -169.9422 64.2297 -175.4505 -52.8051 -172.2147 -51.8949 70.7505 -54.5227 62.7118 -174.7717 62.2117 179.4462 -58.0372 -175.6678 -58.4333 64.0833 2.5134 -178.0033 -178.0707 1.4127 -59.9229 58.4281 179.1823 120.6354 -121.0136 -0.2594 -179.6212 0.1824 -0.1666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="0.203127"
                                 y3="-0.523927"
                                 z3="2.173237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.433539"
                                 y3="-2.163032"
                                 z3="1.724399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.733245"
                                 y3="-2.423452"
                                 z3="0.281552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.804611"
                                 y3="-1.882458"
                                 z3="-1.041289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.709444"
                                 y3="0.32226"
                                 z3="2.083519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.660291"
                                 y3="1.134232"
                                 z3="0.455551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.063124"
                                 y3="0.843863"
                                 z3="-0.909541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.310899"
                                 y3="-0.572706"
                                 z3="-1.829624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.739423"
                                 y3="-0.787492"
                                 z3="-1.279637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="3.683225"
                                 y3="-1.775637"
                                 z3="0.318191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.562871"
                                 y3="1.390413"
                                 z3="-0.191854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-1.561725"
                                 y3="0.631581"
                                 z3="1.491183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="5.428482"
                                 y3="-0.247109"
                                 z3="-1.040335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="5.220383"
                                 y3="0.405802"
                                 z3="0.946976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="5.459163"
                                 y3="2.389408"
                                 z3="-1.116393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="3.545284"
                                 y3="1.861447"
                                 z3="-1.817184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.378984"
                                 y3="0.003692"
                                 z3="0.695766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-5.109514"
                                 y3="-0.489665"
                                 z3="-1.386711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.966837"
                                 y3="-1.020929"
                                 z3="1.174102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.048231"
                                 y3="-1.368606"
                                 z3="-0.047272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.159893"
                                 y3="-0.039494"
                                 z3="0.903365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.849846"
                                 y3="-0.21445"
                                 z3="-0.610683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.283103"
                                 y3="-0.543467"
                                 z3="-0.067573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.051074"
                                 y3="0.236974"
                                 z3="0.291663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.546053"
                                 y3="0.374418"
                                 z3="-0.227004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.192668"
                                 y3="-0.781014"
                                 z3="0.470105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.296705"
                                 y3="1.841089"
                                 z3="-0.693932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.291658"
                                 y3="0.110714"
                                 z3="-0.35766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.417721"
                                 y3="0.998995"
                                 z3="0.058794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.058821"
                                 y3="2.138082"
                                 z3="0.946729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.644349"
                                 y3="0.729551"
                                 z3="-0.393316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.327033"
                                 y3="-1.449221"
                                 z3="-0.408696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.092686"
                                 y3="-1.383842"
                                 z3="1.395966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.84264"
                                 y3="2.498875"
                                 z3="0.086519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.463417"
                                 y3="1.799723"
                                 z3="1.812643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.445259"
                                 y3="2.881649"
                                 z3="0.413783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.940895"
                                 y3="2.662045"
                                 z3="1.337947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.511243"
                                 y3="1.327763"
                                 z3="-0.14191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.872606"
                                 y3="-0.101877"
                                 z3="-1.051575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 F 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">492.11235119999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.098103 0.000000 2.839623 2.616215 0.000000 3.541266 2.850141 2.099425 0.000000 2.646830 2.816661 4.757954 4.272423 0.000000 2.797010 3.540246 4.291434 3.474642 2.100072 0.000000 3.383084 4.268379 3.541626 2.864114 4.113102 2.217645 0.000000 4.279901 4.763628 2.866358 2.610039 5.681268 4.118693 2.100039 0.000000 4.292389 3.552700 4.144044 2.235902 3.541647 2.805072 3.263826 4.093132 0.000000 4.137518 2.681153 4.463879 3.185281 2.909606 3.546614 4.733311 5.567892 2.102438 0.000000 4.112067 5.680694 4.256432 4.772123 5.840854 4.280170 2.657541 2.846675 5.834455 7.021234 0.000000 2.217002 4.103152 3.388630 4.281746 4.323127 3.421488 2.838018 3.541325 5.309528 5.888982 2.100174 0.000000 6.140685 5.222460 6.667138 4.904544 4.180408 4.283111 5.600452 6.793250 2.753238 2.688478 8.201410 7.486232 0.000000 5.247949 4.641496 6.625191 5.356153 2.757449 3.666928 5.617295 7.164121 3.540751 2.741697 7.927511 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9.388686 4.304615 10.321004 4.300284 9.859800 2.880416 2.148508 1.101536 3.181027 4.890786 4.969275 9.301542 1.768531 0.000000 7.866713 9.672738 8.094021 9.290110 9.957887 8.780275 7.460611 7.224540 10.604697 11.558756 4.808787 5.751672 12.927524 12.374982 12.643558 10.979789 3.747349 4.550933 8.724871 8.186138 9.503237 7.012294 10.806523 5.557520 11.816610 5.163043 11.449286 3.479131 2.162332 1.098018 2.688243 5.745717 5.584020 10.857132 1.775353 1.771788 0.000000 9.204831 10.703618 8.645703 9.894419 11.483353 10.190904 8.496713 7.635779 11.504182 12.591578 5.948912 7.172689 14.057145 13.805551 14.044535 12.184055 4.419325 4.052695 9.853032 8.974629 10.809030 7.829123 11.942095 6.565942 13.092329 5.754020 12.830112 3.448693 2.128663 2.802878 1.082852 5.887177 6.251290 12.411370 3.651338 3.481898 2.536982 0.000000 8.706033 9.927675 7.624789 8.858029 11.044840 9.730135 7.867821 6.624427 10.636599 11.756486 5.582055 6.843303 13.301886 13.254369 13.562698 11.610728 3.907651 2.810227 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3500011 0.0710492 0.0682429</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="326">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="326"
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                  </module>
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                  </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>
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                           </atom>
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                                 x3="-0.847639"
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                                 z3="0.516965">
                              <property dictRef="g:atomicType">
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                           <atom elementType="F"
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                                 y3="-2.391946"
                                 z3="-0.924763">
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                                 y3="0.342804"
                                 z3="2.042023">
                              <property dictRef="g:atomicType">
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                           <atom elementType="F"
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                           <atom elementType="F"
                                 id="a10"
                                 x3="3.618513"
                                 y3="-1.721228"
                                 z3="0.135649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.671122"
                                 y3="0.683009"
                                 z3="-1.623813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-1.43378"
                                 y3="1.194368"
                                 z3="0.219615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="5.395964"
                                 y3="0.08746"
                                 z3="-1.095288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="5.173773"
                                 y3="0.215799"
                                 z3="1.173815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="5.611843"
                                 y3="2.651344"
                                 z3="-0.11896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="3.704139"
                                 y3="2.377352"
                                 z3="-1.363165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.147938"
                                 y3="0.297533"
                                 z3="0.66646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-5.554518"
                                 y3="-1.003358"
                                 z3="-0.680905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.884696"
                                 y3="-1.011385"
                                 z3="1.049538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.034163"
                                 y3="-1.643908"
                                 z3="-0.120036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.044431"
                                 y3="0.023124"
                                 z3="0.767343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.856265"
                                 y3="-0.765185"
                                 z3="-1.082452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.238132"
                                 y3="-0.395436"
                                 z3="-0.169271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.025851"
                                 y3="0.108004"
                                 z3="-0.492594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.533554"
                                 y3="0.505173"
                                 z3="-0.05925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.054782"
                                 y3="-0.629844"
                                 z3="0.372286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.331663"
                                 y3="2.047566"
                                 z3="-0.135172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.392566"
                                 y3="0.014812"
                                 z3="0.025746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.393562"
                                 y3="1.076925"
                                 z3="0.3459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.970909"
                                 y3="2.257566"
                                 z3="1.193916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.645072"
                                 y3="0.912089"
                                 z3="-0.168039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.438765"
                                 y3="-1.513506"
                                 z3="-0.170108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.606596"
                                 y3="-0.923056"
                                 z3="1.333362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.739855"
                                 y3="2.449748"
                                 z3="0.703748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.618864"
                                 y3="1.929566"
                                 z3="2.188083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.129552"
                                 y3="2.79937"
                                 z3="0.726403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.811767"
                                 y3="2.95793"
                                 z3="1.32923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.434671"
                                 y3="1.648397"
                                 z3="0.014795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.889399"
                                 y3="0.037484"
                                 z3="-0.780654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 F 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">492.11235119999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.275708 0.000000 2.741458 2.655682 0.000000 3.626064 2.751881 2.287305 0.000000 2.706642 2.703188 4.752508 4.366237 0.000000 2.753574 3.636485 4.450479 3.840238 2.275127 0.000000 3.791091 4.434507 3.629546 2.776529 4.665965 2.807103 0.000000 4.371665 4.748724 2.712534 2.684217 6.051262 4.697890 2.286409 0.000000 4.441098 3.927165 4.705655 2.815609 3.624106 2.708468 2.837770 4.464103 0.000000 4.279056 2.732446 4.561191 2.976322 2.992756 3.636583 4.487902 5.490389 2.283774 0.000000 4.558273 6.012610 4.296497 4.778836 6.419637 4.589852 2.752505 2.697474 5.561113 6.959567 0.000000 2.715247 4.637674 3.816738 4.439552 4.496721 2.915197 2.747669 3.631344 4.821452 5.833816 2.278317 0.000000 6.223054 5.334478 6.972758 5.120001 4.218171 4.293650 5.442876 7.126785 2.678581 2.818845 8.106287 7.042700 0.000000 5.282727 4.418945 6.665108 5.413169 2.730657 3.934563 5.982964 7.578987 3.634801 2.692340 8.341906 6.747434 2.283565 0.000000 6.712814 6.583672 8.327259 6.935509 4.375299 4.388442 6.408844 8.496156 4.360142 4.812231 8.645602 7.202654 2.751966 2.791962 0.000000 5.681812 5.899813 6.977386 5.540044 4.120753 2.985279 4.388133 6.595339 2.897420 4.364874 6.601719 5.504804 2.859656 3.642582 2.294003 0.000000 4.367617 6.186335 4.371550 5.953586 6.875039 5.718472 4.851089 4.274160 7.299116 8.042072 2.752259 2.893205 9.707417 9.335866 10.070285 8.372583 0.000000 6.152403 7.498803 5.101905 6.625842 8.690568 7.437489 5.775967 4.362958 8.407798 9.237239 3.470862 4.756197 11.012477 10.955481 11.762663 9.880152 2.342259 0.000000 1.419625 1.412837 2.387349 2.409364 2.391624 2.440238 3.201152 3.884419 3.251109 2.968640 4.760423 3.305972 5.114614 4.462915 6.093183 5.025329 5.214156 6.667681 0.000000 2.417823 2.396245 1.425625 1.411077 3.891434 3.229354 2.420937 2.379175 3.337035 3.594290 3.872268 3.213414 5.718187 5.616774 7.039865 5.584319 4.677365 5.653161 1.578416 0.000000 2.404104 2.411335 3.889341 3.156112 1.422110 1.416300 3.305922 4.763972 2.423816 2.433009 5.328182 3.710765 3.834880 3.161506 4.518794 3.582748 6.199268 7.803532 1.579502 2.758191 0.000000 3.154076 3.894211 2.408074 2.413483 4.780427 3.345618 1.412118 1.421228 3.690770 4.735127 2.384123 2.422550 6.310114 6.512637 7.378171 5.545415 3.875974 4.721392 2.763502 1.578373 3.529478 0.000000 3.878806 3.129046 4.676856 3.151577 2.420244 2.423588 3.666750 5.188791 1.410634 1.412583 6.180455 4.950300 2.397276 2.433967 3.862629 3.054651 7.465433 8.828478 2.720946 3.438971 1.573963 4.211259 0.000000 3.182561 4.691615 3.090993 3.887438 5.269384 3.754210 2.432215 2.407859 4.942851 5.966542 1.423609 1.427577 7.446274 7.390746 8.058694 6.224196 2.425404 3.704332 3.478863 2.729771 4.261672 1.574268 5.297877 0.000000 5.047741 4.422045 6.222330 4.712018 2.868302 3.150657 4.884762 6.656019 2.429111 2.414984 7.374744 6.013471 1.411244 1.419178 2.402565 2.427587 8.714246 10.219164 4.104086 4.986659 2.666713 5.631244 1.581556 6.585691 0.000000 3.421422 4.937239 2.939152 4.536851 5.964418 4.899289 3.834058 3.042039 6.143372 6.766091 2.419750 2.445139 8.607172 8.310637 9.279973 7.598555 1.463406 2.738138 4.015437 3.288204 5.156008 2.639707 6.320522 1.533342 7.684877 0.000000 5.390985 5.387838 6.966310 5.654638 3.269096 2.994602 5.053758 7.127839 3.177255 3.845222 7.288145 5.839020 2.428286 2.403741 1.415511 1.417924 8.695335 10.360624 4.758392 5.665308 3.185016 5.976914 2.676795 6.656398 1.557402 7.873094 0.000000 5.712649 7.368681 5.249278 6.821974 8.237797 6.982060 5.707271 4.744636 8.332053 9.177443 3.251737 4.135326 10.846860 10.630427 11.316769 9.500564 1.428126 1.249902 6.442457 5.676442 7.473886 4.734398 8.642643 3.407658 9.938588 2.449674 9.935724 0.000000 6.724011 8.579181 6.637222 8.193285 9.169678 7.876399 6.832858 6.128425 9.477758 10.397860 4.229834 4.962779 11.918430 11.628853 12.117121 10.323545 2.398549 2.466962 7.604550 6.995404 8.513979 6.007929 9.757191 4.551789 10.949562 3.749827 10.779796 1.494180 0.000000 6.545074 8.622813 7.068714 8.578217 8.811320 7.582135 7.046489 6.793981 9.534697 10.435887 4.615996 4.760797 11.796423 11.330188 11.663569 10.007975 2.728215 3.784437 7.596460 7.280718 8.331889 6.362268 9.680037 4.798793 10.723108 4.185213 10.390070 2.594040 1.513829 0.000000 8.010907 9.772638 7.665959 9.211015 10.484408 9.141192 7.873025 6.963488 10.596628 11.571297 5.187671 6.229775 13.099939 12.907679 13.370610 11.505647 3.647466 2.881386 8.828317 8.093582 9.775053 7.052467 10.961466 5.685730 12.185907 4.872398 12.030484 2.432373 1.362931 2.543236 0.000000 4.172975 5.289293 2.879651 4.509597 6.682850 5.643652 4.136412 2.697589 6.471194 7.066952 2.743577 3.391818 9.026156 8.886644 9.963037 8.220903 2.117224 2.235525 4.520175 3.475736 5.771091 2.839307 6.769862 2.174769 8.224672 1.105664 8.547631 2.488263 3.963258 4.742709 4.855566 0.000000 2.711252 4.245456 2.541176 4.437431 5.393304 4.738372 4.220952 3.594815 6.121914 6.389333 3.365783 2.664472 8.423803 7.864896 9.079004 7.615073 2.076134 3.571269 3.503924 3.099290 4.779926 2.987430 6.057816 2.175883 7.413566 1.100232 7.688994 3.217310 4.395010 4.631889 5.568500 1.817019 0.000000 4.857889 5.195178 6.799355 5.835059 2.749021 2.611036 5.106367 7.161581 3.705030 4.211234 7.045533 5.345733 3.399946 2.695851 2.054709 2.068489 8.176227 10.011322 4.500104 5.582901 2.960913 5.886478 3.018105 6.337062 2.234613 7.467318 1.102621 9.475743 10.232244 9.725026 11.521326 8.246429 7.214545 0.000000 6.056122 8.146726 6.764727 8.433073 8.360063 7.392020 7.158741 6.921945 9.466207 10.142481 4.977313 4.682981 11.640460 10.974824 11.487915 9.986505 2.672544 4.103325 7.227847 7.074874 8.023660 6.374985 9.455640 4.838788 10.495285 4.052433 10.218827 2.897101 2.172738 1.104486 3.269876 4.708358 4.235771 9.489966 0.000000 6.130507 8.265910 6.867235 8.140534 8.205189 6.813205 6.353266 6.409384 8.815399 9.864757 4.005793 4.060985 11.020867 10.631723 10.775626 9.087272 2.688186 4.076991 7.127233 6.864629 7.692546 5.851409 9.001508 4.285134 9.962741 4.023628 9.530063 2.883376 2.170097 1.104536 3.269510 4.718410 4.537638 8.876324 1.769886 0.000000 7.585330 9.695062 8.169287 9.668279 9.782704 8.540831 8.050081 7.834276 10.548242 11.493906 5.571415 5.767507 12.772884 12.296203 12.511488 10.870619 3.822689 4.616613 8.664250 8.375204 9.346713 7.426021 10.700048 5.860556 11.690175 5.282310 11.276048 3.517832 2.163333 1.102661 2.668647 5.798180 5.722371 10.582353 1.793928 1.793986 0.000000 8.861720 10.714082 8.693154 10.232763 11.283262 9.928031 8.781552 7.998598 11.503845 12.515918 6.069226 7.018587 13.962638 13.732641 14.082910 12.238499 4.541539 3.976316 9.746576 9.087277 10.631060 8.028796 11.851812 6.610842 13.018729 5.853323 12.773453 3.452987 2.145306 2.798488 1.095009 5.915310 6.505186 12.220307 3.568054 3.571405 2.465042 0.000000 8.332754 9.912240 7.618725 9.138997 10.855192 9.501474 7.962619 6.777784 10.710209 11.677530 5.325226 6.634299 13.289182 13.209777 13.767848 11.841640 4.019987 2.558314 9.024105 8.126889 10.053730 7.085219 11.152719 5.871043 12.452667 5.014790 12.402073 2.623923 2.141749 3.536707 1.095411 4.752523 5.770589 11.969211 4.189117 4.185211 3.760572 1.877525 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3129847 0.0700286 0.0667638</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= 300 300 300 300 300 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 20503 NPrTT= 109486 LenC2= 15052 LenP2D= 45642.</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= 326 RedAO= T EigKep= 1.79D-03 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 298 298 298 298 298 MxSgAt= 39 MxSgA2= 39.</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">-2245.21525752413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2244.46931442810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.745943096036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.44445940623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.975144978130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.65778194206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213322535838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.70622009488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048438152819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73088401028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024663915403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73255834948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001674339192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73295461955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396270074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73299137779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036758241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265235409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000339023702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265324516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265223341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001011756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265668943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004456022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265703373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265704870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265704935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.73265704965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</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">-2245.73265705</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.239916819818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.326618511802e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.806515875728e+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">IVT=      341368 IEndB=      341368 NGot=   402653184 MDV=   402435059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402435059 LenY=   402328342</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.30968121e+00 3.87313924e-01 1.09991195e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 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">-0.018024204 0.026468989 0.035853602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028469739 -0.052481917 0.005833913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044460463 -0.034758539 0.029906521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023972574 -0.012666914 -0.040317966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027933598 -0.004526133 0.054306119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010632457 0.047484522 -0.023602564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022350701 0.044369975 -0.005482398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030240924 -0.031532390 -0.042799509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010597194 0.017423190 -0.056028787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025972397 -0.044183268 0.032739705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018184229 0.043562433 -0.042426687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013446827 0.013093615 0.052275672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020413397 -0.023982914 -0.048409642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016681912 0.010287371 0.060699906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057272987 0.019420249 0.000784489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048523265 -0.007154751 -0.041456432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003954144 0.003550840 0.021122636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000769055 -0.031651567 -0.062102079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005921990 0.008781191 -0.024125896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318424 0.027295654 0.007667094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985213 -0.023931425 -0.014497499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010149302 -0.008037985 0.026271565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002527215 0.023413109 0.011348597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004560672 -0.039549262 -0.011537765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027746051 0.016902286 -0.001471297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002630186 -0.016906959 0.001877835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014527922 -0.000207134 0.035237523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011658050 0.025260886 0.042578994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017545974 -0.001219051 0.000645944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251747 0.010833799 0.014411993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022765737 -0.005878560 -0.011199979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993754 0.004750166 0.002074823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008648957 0.002496895 -0.006062263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002428193 -0.009211573 -0.000699798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253181 0.000039066 -0.001117184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002907105 0.001290301 -0.001836982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004458756 0.000732821 -0.000916686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004610057 0.007816117 0.005560648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003713101 -0.007393132 -0.005106168</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062102079</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024964567</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84018395709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020564112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021684031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020472101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000920112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020586130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001140285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020588376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020590512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020590563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020590570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020590580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</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">-2245.84020591</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.236606993146e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.307739483413e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.714348248735e+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">IVT=      341368 IEndB=      341368 NGot=   402653184 MDV=   402435059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402435059 LenY=   402328342</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">Fock matrices will be formed incrementally for  20 cycles.</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="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="326">-24.369813 -24.367316 -24.364912 -24.361496 -24.361281 -24.360291 -24.355131 -24.354884 -24.347606 -24.345481 -24.344244 -24.341894 -24.327614 -24.326577 -24.325161 -24.323649 -18.837658 -18.786388 -10.179056 -10.178935 -10.173198 -10.168671 -10.157749 -10.152510 -10.133119 -10.124572 -10.053586 -10.007519 -9.951988 -9.928311 -9.908643 -1.245889 -1.232108 -1.222796 -1.215773 -1.204951 -1.202851 -1.182124 -1.180253 -1.178119 -1.171966 -1.168141 -1.163835 -1.154915 -1.150419 -1.133359 -1.130004 -1.035622 -0.961407 -0.828114 -0.807465 -0.785977 -0.765033 -0.749030 -0.721069 -0.696044 -0.667620 -0.647179 -0.643260 -0.619342 -0.602441 -0.596321 -0.591540 -0.588743 -0.576634 -0.575995 -0.571063 -0.561613 -0.559073 -0.547068 -0.545584 -0.540137 -0.537917 -0.533640 -0.523571 -0.516872 -0.512916 -0.512531 -0.496748 -0.465503 -0.462170 -0.455441 -0.451026 -0.448107 -0.443215 -0.440294 -0.434695 -0.429339 -0.425339 -0.424635 -0.422701 -0.421545 -0.418569 -0.416632 -0.416269 -0.411889 -0.411364 -0.408079 -0.406337 -0.405771 -0.402848 -0.399076 -0.398470 -0.395594 -0.392730 -0.392054 -0.389422 -0.386048 -0.383263 -0.382076 -0.376431 -0.375387 -0.370540 -0.369706 -0.362749 -0.357990 -0.350849 -0.347871 -0.341455 -0.329420 -0.289469 -0.258644 -0.257057 -0.115809 -0.110715 -0.108615 -0.088155 -0.077349 -0.059869 -0.052103 -0.027025 -0.025596 0.003160 0.005364 0.005575 0.013136 0.025636 0.034123 0.046256 0.047532 0.061173 0.070697 0.074105 0.079343 0.088644 0.092731 0.100962 0.103720 0.107841 0.116941 0.121271 0.125069 0.132219 0.136974 0.145886 0.153510 0.162936 0.165820 0.181303 0.187737 0.205216 0.209535 0.219409 0.222090 0.224013 0.232322 0.237574 0.242951 0.254713 0.265981 0.269649 0.274729 0.278264 0.284753 0.290576 0.292923 0.301890 0.306631 0.312485 0.320825 0.322903 0.331328 0.344030 0.347748 0.359211 0.373654 0.384583 0.391790 0.400718 0.409064 0.417906 0.426260 0.442514 0.445510 0.450572 0.460202 0.469981 0.497732 0.508251 0.532619 0.542852 0.560149 0.576051 0.600762 0.628573 0.648299 0.663289 0.675319 0.678135 0.690960 0.716798 0.726940 0.735634 0.744933 0.750426 0.758700 0.764340 0.768585 0.777303 0.793180 0.797917 0.798875 0.818122 0.827504 0.840061 0.848489 0.858715 0.861869 0.878737 0.880905 0.892255 0.908365 0.910677 0.917687 0.921867 0.926689 0.935114 0.952097 0.955071 0.972373 0.979077 0.985765 0.995567 1.003352 1.008377 1.017227 1.025989 1.031411 1.036966 1.039732 1.044265 1.050967 1.058120 1.072340 1.082335 1.083872 1.097711 1.102583 1.106288 1.108300 1.117218 1.124763 1.128820 1.145051 1.152320 1.170827 1.184758 1.199318 1.211992 1.218196 1.231443 1.248094 1.265161 1.291815 1.301766 1.335346 1.349848 1.632030 1.710053 1.743565 1.762309 1.791024 1.863482 1.880733 1.908098 1.953299 1.976097 1.987685 2.003815 2.017967 2.032941 2.058071 2.064058 2.081529 2.095085 22.121712 22.238052 22.295558 22.325122 22.362295 22.394978 22.417576 22.421298 22.432865 22.518342 22.525212 22.611832 22.665764 41.478127 41.525662 52.851905 52.864997 52.873338 52.907411 52.912450 52.934448 52.941962 52.950638 52.958250 52.965320 52.970471 52.971730 52.978080 52.982551 52.990498 52.990788</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="326">37.166124 37.166319 37.166258 37.166453 37.166225 37.166150 37.166145 37.166264 37.166241 37.166510 37.166626 37.166546 37.167554 37.167482 37.166725 37.166750 29.115640 29.116838 15.960979 15.960177 15.960779 15.960664 15.960765 15.960573 15.961475 15.961150 15.956860 15.955984 15.956275 15.955419 15.955945 3.193399 3.304939 3.362127 3.476929 3.514914 3.471902 3.564305 3.526379 3.768617 3.851087 3.905713 3.892306 3.873508 3.889627 3.886042 3.889166 2.485444 2.805864 2.358231 2.286618 2.147032 1.794451 2.103054 2.237016 2.198892 2.239609 1.999295 1.548409 2.771910 2.080385 2.291751 2.511038 2.389588 2.377349 2.400310 2.451349 2.385225 2.583483 2.715983 2.570265 2.461327 2.570787 2.760455 2.568117 2.685357 2.367397 2.737883 1.979813 1.681179 2.844120 2.952732 2.564210 2.668376 3.015192 2.631677 3.070789 3.094641 2.426656 3.252409 2.849984 3.240703 3.212221 3.130013 3.002083 2.788920 3.208589 2.873615 3.289885 3.198921 3.256830 3.156205 3.408288 2.012321 3.121589 3.303222 3.163613 3.283792 3.314187 3.216511 2.879398 3.416616 2.983272 2.018278 3.051540 1.506680 1.477507 2.895042 3.006657 2.079939 2.395611 2.349588 1.411356 3.196311 2.850440 2.140491 3.232191 3.271132 3.254454 3.229322 3.151321 3.268379 3.489741 3.380981 2.325529 3.551513 4.127516 3.460529 3.708597 3.403622 3.244128 2.721522 3.172573 2.657653 2.102800 2.331689 1.812773 1.392582 2.787334 2.331488 2.365490 1.340290 2.475860 3.118723 2.741198 1.611221 2.266517 1.533550 2.187622 1.385567 1.468588 1.782111 1.810173 1.728356 1.879194 1.687473 1.789020 1.863336 1.457813 2.101826 2.194762 2.123070 2.011510 1.824016 1.891511 1.821712 1.712892 1.768208 1.609139 2.042430 1.917207 2.040719 2.080806 1.811100 1.820477 2.024682 2.003834 2.028100 1.943379 1.980523 2.017007 2.223169 1.759573 1.895037 1.827687 3.081966 2.181422 1.971327 2.036397 2.660698 2.269302 2.315088 2.409924 2.572573 2.813461 2.962118 2.891377 2.990601 2.941505 2.710782 3.057598 3.036618 2.999334 3.164672 3.102091 2.993448 3.143256 3.243820 3.174624 3.103066 3.219794 3.182709 3.096112 3.229942 3.172039 3.259100 3.224383 3.078369 3.203142 3.156257 3.202310 3.240044 3.285966 3.150738 3.152708 3.213757 3.236795 3.203246 3.069274 3.241970 3.270865 3.326556 3.420451 3.420606 3.345807 3.379280 3.326835 3.409439 3.419091 3.176400 3.450878 3.069692 3.425453 3.139929 3.477539 3.292940 3.330858 3.342019 3.118105 3.164210 3.132232 3.167119 3.487282 3.513092 3.338565 3.498773 3.345196 2.779473 3.342136 3.372528 3.757812 3.293422 3.550109 3.637285 3.578968 3.484391 3.131647 5.083409 5.540187 6.170919 6.287596 6.207948 6.396790 6.405091 6.449223 6.438840 6.444883 6.360129 6.533050 6.430712 6.517384 6.576119 6.608909 6.609560 6.578820 57.422590 57.416963 57.410086 57.408135 57.398548 57.391384 57.371764 57.379337 57.378650 57.390383 57.387600 57.398213 57.390974 105.849595 105.840312 135.443257 135.443059 135.442034 135.434640 135.435785 135.433537 135.435762 135.435971 135.426839 135.430868 135.431220 135.430620 135.427489 135.426731 135.428418 135.430789</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.236606993147D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11786.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Oct  5 00:48:10 2017</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">F F F F F F F F F F F F F F F F O O 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="39">-0.095464 -0.094562 -0.112630 -0.097338 -0.100595 -0.112049 -0.110154 -0.103758 -0.101754 -0.103678 -0.124462 -0.128281 -0.104301 -0.115484 -0.132853 -0.133954 -0.264766 -0.183929 0.208151 0.212249 0.152622 0.173229 0.185617 0.304943 0.237041 -0.414549 0.063695 0.145401 0.403214 -0.787124 -0.666998 0.278860 0.271313 0.228244 0.260213 0.244107 0.227056 0.239186 0.253544</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="118">-24.36029 -24.35513 -24.35488 -24.34761 -24.34548 -24.34424 -24.34189 -24.32761 -24.32658 -24.32516 -24.32365 -18.83766 -18.78639 -10.17906 -10.17893 -10.17320 -10.16867 -10.15775 -10.15251 -10.13312 -10.12457 -10.05359 -10.00752 -9.95199 -9.92831 -9.90864 -1.24589 -1.23211 -1.22280 -1.21577 -1.20495 -1.20285 -1.18212 -1.18025 -1.17812 -1.17197 -1.16814 -1.16383 -1.15492 -1.15042 -1.13336 -1.13000 -1.03562 -0.96141 -0.82811 -0.80746 -0.78598 -0.76503 -0.74903 -0.72107 -0.69604 -0.66762 -0.64718 -0.64326 -0.61934 -0.60244 -0.59632 -0.59154 -0.58874 -0.57663 -0.57599 -0.57106 -0.56161 -0.55907 -0.54707 -0.54558 -0.54014 -0.53792 -0.53364 -0.52357 -0.51687 -0.51292 -0.51253 -0.49675 -0.46550 -0.46217 -0.45544 -0.45103 -0.44811 -0.44321 -0.44029 -0.43469 -0.42934 -0.42534 -0.42464 -0.42270 -0.42155 -0.41857 -0.41663 -0.41627 -0.41189 -0.41136 -0.40808 -0.40634 -0.40577 -0.40285 -0.39908 -0.39847 -0.39559 -0.39273 -0.39205 -0.38942 -0.38605 -0.38326 -0.38208 -0.37643 -0.37539 -0.37054 -0.36971 -0.36275 -0.35799 -0.35085 -0.34787 -0.34146 -0.32942 -0.28947 -0.25864 -0.25706</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.11581 -0.11071 -0.10861 -0.08816 -0.07735 -0.05987 -0.05210 -0.02702 -0.02560 0.00316 0.00536 0.00557 0.01314 0.02564 0.03412 0.04626 0.04753 0.06117 0.07070 0.07410 0.07934 0.08864 0.09273 0.10096 0.10372 0.10784 0.11694 0.12127 0.12507 0.13222 0.13697 0.14589 0.15351 0.16294 0.16582 0.18130 0.18774 0.20522 0.20953 0.21941 0.22209 0.22401 0.23232 0.23757 0.24295 0.25471 0.26598 0.26965 0.27473 0.27826 0.28475 0.29058 0.29292 0.30189 0.30663 0.31248 0.32083 0.32290 0.33133 0.34403 0.34775 0.35921 0.37365 0.38458 0.39179 0.40072 0.40906 0.41791 0.42626 0.44251 0.44551 0.45057 0.46020 0.46998 0.49773 0.50825 0.53262 0.54285 0.56015 0.57605 0.60076 0.62857 0.64830 0.66329 0.67532 0.67814 0.69096 0.71680 0.72694 0.73563 0.74493 0.75043 0.75870 0.76434 0.76858 0.77730 0.79318 0.79792 0.79887 0.81812 0.82750 0.84006 0.84849 0.85871 0.86187 0.87874 0.88090 0.89226 0.90837 0.91068 0.91769 0.92187 0.92669 0.93511 0.95210 0.95507 0.97237 0.97908 0.98577 0.99557 1.00335 1.00838 1.01723 1.02599 1.03141 1.03697 1.03973 1.04427 1.05097 1.05812 1.07234 1.08233 1.08387 1.09771 1.10258 1.10629 1.10830 1.11722 1.12476 1.12882 1.14505 1.15232 1.17083 1.18476 1.19932 1.21199 1.21820 1.23144 1.24809 1.26516 1.29181 1.30177 1.33535 1.34985 1.63203 1.71005 1.74356 1.76231 1.79102 1.86348 1.88073 1.90810 1.95330 1.97610 1.98768 2.00381 2.01797 2.03294 2.05807 2.06406 2.08153 2.09509 22.12171 22.23805 22.29556 22.32512 22.36230 22.39498 22.41758 22.42130 22.43287 22.51834 22.52521 22.61183 22.66576 41.47813 41.52566 52.85191 52.86500 52.87334 52.90741 52.91245 52.93445 52.94196 52.95064 52.95825 52.96532 52.97047 52.97173 52.97808 52.98255 52.99050 52.99079</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">F F F F F F F F F F F F F F F F O O 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="39">-0.129481 -0.110636 -0.135078 -0.114669 -0.128794 -0.120775 -0.124622 -0.130029 -0.116675 -0.122983 -0.144151 -0.155102 -0.125681 -0.136028 -0.152072 -0.156210 -0.270502 -0.226743 0.262239 0.247477 0.170311 0.230205 0.222302 0.305247 0.287694 -0.385647 0.082791 0.171292 0.353725 -0.749197 -0.614665 0.286259 0.275459 0.250490 0.242921 0.249689 0.218292 0.235692 0.257656</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32809174e+00 6.55783670e-01 1.33771443e+00</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">
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.278E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.531E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8391292,-0.4012032,-4.437926,-6.8884372,-2.7435446,2.1632837</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8F16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3280917 0.6557837 1.3377144</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        y3="-0.36821008"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008500 0.000018029 0.000002090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027509 -0.000004137 -0.000007391</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000086630 0.000002395 0.000055860</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004046 0.000013757 -0.000010268</array>
                     </property>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">492.11235119999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102170</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8F16O2)]</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="-0.02138"
                        y3="-0.36821"
                        z3="1.9331"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.45205"
                        y3="-2.09372"
                        z3="1.75859"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.84764"
                        y3="-2.56535"
                        z3="0.51697"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.9196"
                        y3="-2.39195"
                        z3="-0.92476"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.58793"
                        y3="0.3428"
                        z3="2.04202"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.48107"
                        y3="1.21837"
                        z3="0.25752"/>
                  <atom elementType="F"
                        id="a7"
                        x3="0.00334"
                        y3="0.06669"
                        z3="-1.83288"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.44744"
                        y3="-1.69427"
                        z3="-1.98089"/>
                  <atom elementType="F"
                        id="a9"
                        x3="2.78853"
                        y3="-0.36788"
                        z3="-1.50605"/>
                  <atom elementType="F"
                        id="a10"
                        x3="3.61851"
                        y3="-1.72123"
                        z3="0.13565"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-2.67112"
                        y3="0.68301"
                        z3="-1.62381"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-1.43378"
                        y3="1.19437"
                        z3="0.21962"/>
                  <atom elementType="F"
                        id="a13"
                        x3="5.39596"
                        y3="0.08746"
                        z3="-1.09529"/>
                  <atom elementType="F"
                        id="a14"
                        x3="5.17377"
                        y3="0.2158"
                        z3="1.17382"/>
                  <atom elementType="F"
                        id="a15"
                        x3="5.61184"
                        y3="2.65134"
                        z3="-0.11896"/>
                  <atom elementType="F"
                        id="a16"
                        x3="3.70414"
                        y3="2.37735"
                        z3="-1.36317"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-4.14794"
                        y3="0.29753"
                        z3="0.66646"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-5.55452"
                        y3="-1.00336"
                        z3="-0.68091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.8847"
                        y3="-1.01138"
                        z3="1.04954"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.03416"
                        y3="-1.64391"
                        z3="-0.12004"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.04443"
                        y3="0.02312"
                        z3="0.76734"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.85627"
                        y3="-0.76519"
                        z3="-1.08245"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.23813"
                        y3="-0.39544"
                        z3="-0.16927"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.02585"
                        y3="0.1080"
                        z3="-0.49259"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.53355"
                        y3="0.50517"
                        z3="-0.05925"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.05478"
                        y3="-0.62984"
                        z3="0.37229"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.33166"
                        y3="2.04757"
                        z3="-0.13517"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.39257"
                        y3="0.01481"
                        z3="0.02575"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.39356"
                        y3="1.07693"
                        z3="0.3459"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.97091"
                        y3="2.25757"
                        z3="1.19392"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.64507"
                        y3="0.91209"
                        z3="-0.16804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.43877"
                        y3="-1.51351"
                        z3="-0.17011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.6066"
                        y3="-0.92306"
                        z3="1.33336"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73986"
                        y3="2.44975"
                        z3="0.70375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.61886"
                        y3="1.92957"
                        z3="2.18808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.12955"
                        y3="2.79937"
                        z3="0.7264"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.81177"
                        y3="2.95793"
                        z3="1.32923"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.43467"
                        y3="1.6484"
                        z3="0.0148"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.8894"
                        y3="0.03748"
                        z3="-0.78065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 F 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">492.11235119999964</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/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/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-17601.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=000102170-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 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="39">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 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="39">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 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">0.000393 0.000058 0.036811 0.009450</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">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.395789e-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">3880.5993485304</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-0.02138"
                                 y3="-0.36821"
                                 z3="1.933103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.45205"
                                 y3="-2.093723"
                                 z3="1.758594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.847639"
                                 y3="-2.565354"
                                 z3="0.516965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.919595"
                                 y3="-2.391946"
                                 z3="-0.924763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 F 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">492.11235119999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.494181 0.000000 6.545074 8.622813 7.068714 8.578217 8.811320 7.582136 7.046490 6.793981 9.534698 10.435887 4.615996 4.760797 11.796424 11.330188 11.663569 10.007975 2.728216 3.784437 7.596460 7.280718 8.331889 6.362268 9.680038 4.798793 10.723108 4.185213 10.390070 2.594041 1.513830 0.000000 8.010908 9.772638 7.665960 9.211015 10.484409 9.141193 7.873026 6.963488 10.596628 11.571298 5.187671 6.229776 13.099940 12.907679 13.370610 11.505647 3.647467 2.881386 8.828317 8.093582 9.775053 7.052468 10.961467 5.685731 12.185908 4.872399 12.030485 2.432374 1.362931 2.543236 0.000000 4.172975 5.289292 2.879651 4.509597 6.682850 5.643652 4.136412 2.697588 6.471194 7.066952 2.743577 3.391818 9.026156 8.886644 9.963037 8.220903 2.117223 2.235526 4.520174 3.475736 5.771090 2.839307 6.769862 2.174768 8.224672 1.105664 8.547632 2.488263 3.963259 4.742710 4.855567 0.000000 2.711252 4.245455 2.541176 4.437430 5.393304 4.738372 4.220952 3.594815 6.121914 6.389333 3.365783 2.664473 8.423803 7.864896 9.079004 7.615072 2.076134 3.571269 3.503923 3.099290 4.779925 2.987430 6.057816 2.175883 7.413565 1.100232 7.688994 3.217310 4.395010 4.631890 5.568501 1.817019 0.000000 4.857889 5.195179 6.799356 5.835059 2.749022 2.611036 5.106368 7.161581 3.705030 4.211235 7.045533 5.345733 3.399946 2.695851 2.054709 2.068489 8.176228 10.011322 4.500105 5.582902 2.960914 5.886478 3.018105 6.337063 2.234613 7.467319 1.102621 9.475743 10.232245 9.725026 11.521327 8.246429 7.214545 0.000000 6.056122 8.146726 6.764727 8.433073 8.360063 7.392020 7.158741 6.921945 9.466206 10.142481 4.977312 4.682981 11.640460 10.974823 11.487915 9.986504 2.672544 4.103325 7.227847 7.074874 8.023660 6.374985 9.455640 4.838787 10.495284 4.052433 10.218827 2.897101 2.172738 1.104485 3.269876 4.708359 4.235771 9.489966 0.000000 6.130506 8.265910 6.867234 8.140534 8.205189 6.813205 6.353266 6.409384 8.815398 9.864757 4.005793 4.060985 11.020867 10.631722 10.775626 9.087271 2.688187 4.076991 7.127233 6.864629 7.692545 5.851409 9.001508 4.285133 9.962741 4.023627 9.530063 2.883376 2.170097 1.104537 3.269510 4.718410 4.537638 8.876324 1.769885 0.000000 7.585330 9.695062 8.169288 9.668279 9.782704 8.540832 8.050082 7.834276 10.548242 11.493907 5.571415 5.767507 12.772885 12.296203 12.511488 10.870618 3.822690 4.616614 8.664250 8.375204 9.346713 7.426022 10.700049 5.860556 11.690175 5.282310 11.276048 3.517833 2.163334 1.102661 2.668647 5.798180 5.722371 10.582353 1.793928 1.793987 0.000000 8.861720 10.714082 8.693154 10.232763 11.283262 9.928031 8.781552 7.998598 11.503845 12.515919 6.069226 7.018587 13.962638 13.732640 14.082910 12.238499 4.541539 3.976315 9.746576 9.087277 10.631059 8.028796 11.851813 6.610842 13.018729 5.853323 12.773453 3.452988 2.145306 2.798488 1.095009 5.915310 6.505186 12.220307 3.568054 3.571405 2.465042 0.000000 8.332754 9.912240 7.618725 9.138997 10.855192 9.501475 7.962620 6.777784 10.710209 11.677530 5.325226 6.634300 13.289182 13.209777 13.767848 11.841639 4.019987 2.558314 9.024105 8.126889 10.053730 7.085219 11.152720 5.871043 12.452667 5.014790 12.402074 2.623923 2.141749 3.536707 1.095412 4.752523 5.770590 11.969211 4.189117 4.185211 3.760573 1.877525 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8F16O2</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="-0.135092"
                                 y3="-0.317537"
                                 z3="1.968926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.311671"
                                 y3="-2.068825"
                                 z3="1.832143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.99198"
                                 y3="-2.528748"
                                 z3="0.59347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.781348"
                                 y3="-2.410969"
                                 z3="-0.846391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.484714"
                                 y3="0.354806"
                                 z3="2.071323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.39612"
                                 y3="1.212534"
                                 z3="0.267032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.094164"
                                 y3="0.043456"
                                 z3="-1.804717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.571864"
                                 y3="-1.697288"
                                 z3="-1.922529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.683078"
                                 y3="-0.427918"
                                 z3="-1.461684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="3.487738"
                                 y3="-1.761761"
                                 z3="0.208349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.759197"
                                 y3="0.70524"
                                 z3="-1.615184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-1.518648"
                                 y3="1.233125"
                                 z3="0.221417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="5.296267"
                                 y3="-0.005262"
                                 z3="-1.052534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="5.070424"
                                 y3="0.170712"
                                 z3="1.213011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="5.549674"
                                 y3="2.573495"
                                 z3="-0.125648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="3.641049"
                                 y3="2.305005"
                                 z3="-1.36964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.247577"
                                 y3="0.38748"
                                 z3="0.677998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-5.670903"
                                 y3="-0.917392"
                                 z3="-0.647758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.763049"
                                 y3="-0.99182"
                                 z3="1.100583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.094318"
                                 y3="-1.633713"
                                 z3="-0.058852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.939485"
                                 y3="0.018835"
                                 z3="0.80158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.968516"
                                 y3="-0.760174"
                                 z3="-1.04067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.128852"
                                 y3="-0.436409"
                                 z3="-0.123363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.12581"
                                 y3="0.142425"
                                 z3="-0.47119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.437887"
                                 y3="0.445921"
                                 z3="-0.02724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.168289"
                                 y3="-0.562339"
                                 z3="0.404983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.260275"
                                 y3="1.989495"
                                 z3="-0.133709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.494856"
                                 y3="0.111714"
                                 z3="0.039411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.479959"
                                 y3="1.195301"
                                 z3="0.336039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.041063"
                                 y3="2.385529"
                                 z3="1.162118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.732598"
                                 y3="1.039961"
                                 z3="-0.178108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.564652"
                                 y3="-1.450326"
                                 z3="-0.121199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.72714"
                                 y3="-0.843699"
                                 z3="1.372834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.672714"
                                 y3="2.417103"
                                 z3="0.695567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.696668"
                                 y3="2.071532"
                                 z3="2.16346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.190188"
                                 y3="2.904971"
                                 z3="0.686521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.871228"
                                 y3="3.101388"
                                 z3="1.281426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.511069"
                                 y3="1.791881"
                                 z3="-0.011845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.989005"
                                 y3="0.157488"
                                 z3="-0.774283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 F 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">492.11235119999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,26,29,28,27,24,25,22,23,20,21,19,15,16,11,12,13,14,7,8,9,10,3,4,5,6,1,2,18,17/E:(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,4.3,5.3,30.1/rA:39FFFFFFFFFFFFFFFFOO1CCCCCCCCCC3C3CC3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s17s24;s15s16s25;s17s18;s28;s29;s29;s26;s26;s27;s30;s30;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3129847 0.0700286 0.0667638</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= 20503 NPrTT= 109486 LenC2= 15052 LenP2D= 45642.</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= 326 RedAO= T EigKep= 1.79D-03 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 298 298 298 298 298 MxSgAt= 39 MxSgA2= 39.</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">-2245.26350426343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2243.49370666498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.769797598451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2244.73792877011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.244222105131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.77947964503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.041550874926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.80183752393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022357878896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.83196227574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030124751809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.83894470823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006982432488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.83977818914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000833480907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84006723940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289050268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84009677489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029535489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020024137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103466472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020230714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002065771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020158118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000725960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020367066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002089479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020407315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020408798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020408831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020408850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2245.84020408847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-2245.84020409</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">2.236606993079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.307739474930e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.714348203603e+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">IVT=      341896 IEndB=      341896 NGot=   402653184 MDV=   402434531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402434531 LenY=   402327814</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652464 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 2.46D+02 7.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 9.77D+01 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 5.28D-01 8.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 8.15D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 2.34D-07 4.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 5.10D-11 6.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.59D-14 9.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.95D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 598 with 120 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 157.64 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">205.678 -7.429 139.250 10.948 7.011 127.984</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.165 -6.799 245.241 37.074 18.936 241.964</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">PT6850.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Oct  5 01:16:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-24.36981 -24.36732 -24.36491 -24.36149 -24.36129 -24.36029 -24.35513 -24.35489 -24.34761 -24.34548 -24.34424 -24.34189 -24.32761 -24.32657 -24.32516 -24.32365 -18.83766 -18.78639 -10.17906 -10.17893 -10.17319 -10.16867 -10.15775 -10.15251 -10.13312 -10.12457 -10.05359 -10.00752 -9.95199 -9.92831 -9.90865 -1.24589 -1.23211 -1.22280 -1.21577 -1.20495 -1.20285 -1.18212 -1.18025 -1.17812 -1.17197 -1.16814 -1.16384 -1.15491 -1.15042 -1.13336 -1.13000 -1.03563 -0.96141 -0.82811 -0.80746 -0.78598 -0.76503 -0.74903 -0.72107 -0.69604 -0.66762 -0.64718 -0.64326 -0.61934 -0.60244 -0.59632 -0.59154 -0.58874 -0.57663 -0.57599 -0.57106 -0.56161 -0.55907 -0.54707 -0.54558 -0.54014 -0.53792 -0.53364 -0.52357 -0.51687 -0.51292 -0.51253 -0.49675 -0.46551 -0.46217 -0.45544 -0.45103 -0.44811 -0.44321 -0.44029 -0.43469 -0.42934 -0.42534 -0.42464 -0.42270 -0.42154 -0.41857 -0.41663 -0.41627 -0.41189 -0.41136 -0.40808 -0.40634 -0.40577 -0.40285 -0.39908 -0.39847 -0.39560 -0.39273 -0.39205 -0.38942 -0.38605 -0.38326 -0.38208 -0.37643 -0.37538 -0.37054 -0.36971 -0.36275 -0.35799 -0.35085 -0.34787 -0.34145 -0.32942 -0.28947 -0.25865 -0.25706</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.11581 -0.11071 -0.10862 -0.08815 -0.07735 -0.05987 -0.05210 -0.02702 -0.02559 0.00316 0.00536 0.00557 0.01314 0.02564 0.03412 0.04626 0.04753 0.06117 0.07070 0.07411 0.07934 0.08864 0.09273 0.10096 0.10372 0.10784 0.11694 0.12127 0.12507 0.13222 0.13697 0.14589 0.15351 0.16294 0.16582 0.18130 0.18773 0.20521 0.20953 0.21941 0.22209 0.22401 0.23232 0.23757 0.24295 0.25471 0.26598 0.26965 0.27474 0.27826 0.28475 0.29058 0.29292 0.30190 0.30663 0.31248 0.32082 0.32291 0.33132 0.34403 0.34774 0.35921 0.37365 0.38459 0.39178 0.40072 0.40907 0.41790 0.42626 0.44252 0.44551 0.45057 0.46020 0.46999 0.49774 0.50825 0.53261 0.54285 0.56015 0.57605 0.60076 0.62858 0.64831 0.66328 0.67532 0.67814 0.69096 0.71680 0.72694 0.73564 0.74493 0.75043 0.75870 0.76434 0.76858 0.77731 0.79318 0.79792 0.79887 0.81813 0.82751 0.84007 0.84850 0.85872 0.86187 0.87874 0.88090 0.89226 0.90837 0.91068 0.91768 0.92187 0.92669 0.93511 0.95211 0.95507 0.97237 0.97908 0.98576 0.99557 1.00335 1.00838 1.01722 1.02599 1.03142 1.03696 1.03973 1.04426 1.05097 1.05812 1.07234 1.08234 1.08387 1.09771 1.10258 1.10629 1.10830 1.11722 1.12476 1.12882 1.14505 1.15232 1.17083 1.18475 1.19932 1.21199 1.21819 1.23145 1.24809 1.26516 1.29182 1.30177 1.33535 1.34984 1.63203 1.71005 1.74357 1.76230 1.79103 1.86348 1.88073 1.90810 1.95330 1.97610 1.98769 2.00382 2.01797 2.03294 2.05808 2.06406 2.08153 2.09509 22.12171 22.23805 22.29555 22.32512 22.36230 22.39498 22.41758 22.42130 22.43287 22.51834 22.52521 22.61183 22.66576 41.47812 41.52566 52.85191 52.86500 52.87334 52.90741 52.91245 52.93445 52.94196 52.95064 52.95825 52.96532 52.97047 52.97173 52.97808 52.98255 52.99050 52.99079</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">F F F F F F F F F F F F F F F F O O 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="39">-0.129478 -0.110619 -0.135098 -0.114673 -0.128788 -0.120770 -0.124635 -0.130048 -0.116671 -0.122965 -0.144161 -0.155112 -0.125688 -0.136041 -0.152076 -0.156221 -0.270494 -0.226721 0.262104 0.247577 0.170343 0.230254 0.222189 0.305272 0.287794 -0.385668 0.082812 0.171259 0.353714 -0.749197 -0.614672 0.286270 0.275465 0.250480 0.242924 0.249694 0.218293 0.235696 0.257658</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.129478 -0.110619 -0.135098 -0.114673 -0.128788 -0.120770 -0.124635 -0.130048 -0.116671 -0.122965 -0.144161 -0.155112 -0.125688 -0.136041 -0.152076 -0.156221 -0.270494 -0.226721 0.262104 0.247577 0.170343 0.230254 0.222189 0.305272 0.287794 0.176067 0.333292 0.171259 0.353714 -0.038286 -0.121319</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32121209e+00 7.02311308e-01 1.32095103e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05677936e+02 -7.42873268e+00 1.39250048e+02 1.09478732e+01 7.01080469e+00 1.27983848e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
