<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084812</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.5641"
                        y3="1.4283"
                        z3="-2.2428"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.2768"
                        y3="3.2423"
                        z3="-1.0938"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.9513"
                        y3="2.1698"
                        z3="-2.0888"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.6017"
                        y3="0.2745"
                        z3="-1.0871"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.6503"
                        y3="1.9821"
                        z3="1.2212"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.2718"
                        y3="1.8084"
                        z3="-0.2097"/>
                  <atom elementType="F" id="a7" x3="0.5352" y3="1.6802" z3="1.3761"/>
                  <atom elementType="F" id="a8" x3="0.9652" y3="3.5037" z3="0.2759"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-0.8374"
                        y3="-0.6062"
                        z3="0.6457"/>
                  <atom elementType="F"
                        id="a10"
                        x3="3.0979"
                        y3="2.4796"
                        z3="1.4357"/>
                  <atom elementType="F"
                        id="a11"
                        x3="3.2200"
                        y3="2.4983"
                        z3="-0.7359"/>
                  <atom elementType="F"
                        id="a12"
                        x3="4.4533"
                        y3="0.4393"
                        z3="0.3651"/>
                  <atom elementType="F"
                        id="a13"
                        x3="2.7593"
                        y3="-0.1695"
                        z3="-0.8496"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-2.6403"
                        y3="-2.2850"
                        z3="-0.5982"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-3.8107"
                        y3="-0.5811"
                        z3="-1.2508"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-1.7547"
                        y3="-0.8104"
                        z3="-1.9380"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-4.2303"
                        y3="0.0174"
                        z3="1.3446"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-2.4957"
                        y3="0.1681"
                        z3="2.6466"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-3.0534"
                        y3="-1.7611"
                        z3="1.7995"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.6312"
                        y3="-2.5228"
                        z3="0.2886"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.7355"
                        y3="-3.2192"
                        z3="1.3931"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.1054"
                        y3="1.8873"
                        z3="-1.0454"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.3914"
                        y3="1.6091"
                        z3="-0.9778"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.0096"
                        y3="1.3593"
                        z3="0.0621"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.1209"
                        y3="2.1488"
                        z3="0.2458"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.0852"
                        y3="-0.1568"
                        z3="0.3247"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.6175"
                        y3="1.8705"
                        z3="0.3133"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.0907"
                        y3="0.4247"
                        z3="0.3237"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.5702"
                        y3="-0.9660"
                        z3="-0.8725"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.9728"
                        y3="-0.4387"
                        z3="1.5369"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.5776"
                        y3="-0.4115"
                        z3="1.4938"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.0807"
                        y3="-1.8531"
                        z3="1.4578"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.4341"
                        y3="-3.1724"
                        z3="0.3905"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.0966"
                        y3="-3.8243"
                        z3="-0.9055"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.0241"
                        y3="-3.7056"
                        z3="-2.0760"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.0555"
                        y3="-4.5080"
                        z3="-0.9689"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8932"
                        y3="0.0464"
                        z3="2.4377"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.4849"
                        y3="-0.4362"
                        z3="1.4721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1760"
                        y3="-1.8664"
                        z3="1.4399"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.7816"
                        y3="-2.3886"
                        z3="2.3669"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1556"
                        y3="-2.6551"
                        z3="-2.3560"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.0039"
                        y3="-4.1305"
                        z3="-1.8349"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.6428"
                        y3="-4.2353"
                        z3="-2.9556"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.3580"
                        y3="-5.0048"
                        z3="-1.8854"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.7315"
                        y3="-4.5957"
                        z3="-0.1248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
               </bondArray>
               <formula concise="C 15 H 9 F 19 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">573.1289607999998</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/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/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-30267.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=000084812.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084812</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">19 19 19 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 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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 12.0000000 12.0000000 1.0078250 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="45">1 1 1 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 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="44">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 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 20 21 22 22 23 24 25 26 26 27 28 31 31 31 32 32 33 34 34 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 30 30 32 33 33 23 24 25 26 27 29 30 28 31 32 37 38 39 40 34 35 36 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3619 1.3667 1.3646 1.3555 1.364 1.367 1.3565 1.3641 1.3646 1.3644 1.3631 1.3633 1.3563 1.349 1.3528 1.3508 1.3514 1.3518 1.3506 1.4204 1.3658 1.2229 1.5239 1.5241 1.5234 1.5405 1.5238 1.5242 1.5286 1.5213 1.527 1.5273 1.0955 1.0932 1.0955 1.0967 1.4895 1.4981 1.3412 1.0951 1.0948 1.0953 1.0855 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">32 1 1 1 2 2 23 3 3 3 4 4 22 5 5 5 6 6 22 7 7 7 8 8 23 9 9 9 24 24 29 10 10 10 11 11 25 12 12 12 13 13 27 14 14 14 15 15 16 17 17 17 18 18 19 28 28 28 32 32 37 20 20 20 31 31 39 20 20 21 33 33 35 34 34 34 41 41 42 34 34 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">20 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 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">33 2 23 24 23 24 24 4 22 25 22 25 25 6 22 26 22 26 26 8 23 27 23 27 27 24 29 30 29 30 30 11 25 28 25 28 28 13 27 31 27 31 31 15 16 26 16 26 26 18 19 26 19 26 26 32 37 38 37 38 38 31 39 40 39 40 40 21 34 34 35 36 36 41 42 43 42 43 43 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">116.1167 105.1158 107.9556 108.8022 107.8033 107.1459 119.1583 105.9768 106.9699 108.1732 109.1808 109.834 116.187 105.1992 107.6403 108.5076 106.8272 108.1737 119.5984 105.9876 109.8842 108.9089 108.3575 107.0094 116.1815 108.623 107.5112 106.4804 113.8407 110.1914 109.8884 105.7812 107.5014 108.0065 108.4165 107.7878 118.6453 105.9726 107.5127 108.5689 109.5388 109.9304 114.9078 106.7019 107.7215 112.0796 107.4728 111.1227 111.4882 107.0815 107.6128 111.4211 107.5155 111.3012 111.678 112.8391 109.5441 109.4531 108.6586 107.9064 108.3301 111.1118 107.2906 111.4582 109.949 110.5803 106.2778 125.4563 109.9898 124.5539 120.3221 117.3155 122.3624 110.4943 110.5635 111.9378 108.7313 107.481 107.5001 120.8376 122.6592 116.5031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">33 33 33 32 32 1 1 1 2 2 2 24 24 24 1 1 1 2 2 2 23 23 23 3 3 3 4 4 4 22 22 22 5 5 5 6 6 6 22 22 22 7 7 7 8 8 8 23 23 23 9 9 9 24 24 24 30 30 30 9 9 9 24 24 24 29 29 29 10 10 10 11 11 11 25 25 25 12 12 12 13 13 13 27 27 27 28 28 28 37 37 37 38 38 38 20 20 21 21 33 33 33 36 36 36 33 33 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">20 20 20 20 20 22 22 22 22 22 22 22 22 22 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 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">32 32 32 33 33 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 29 29 29 29 29 30 30 30 30 30 30 30 30 30 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">31 39 40 21 34 3 4 25 3 4 25 3 4 25 5 6 26 5 6 26 5 6 26 7 8 27 7 8 27 7 8 27 9 29 30 9 29 30 9 29 30 10 11 28 10 11 28 10 11 28 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 12 13 31 12 13 31 12 13 31 32 37 38 32 37 38 32 37 38 20 39 40 20 39 40 20 39 40 35 36 35 36 41 42 43 41 42 43 44 45 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-89.9932 149.793 33.8306 -0.0134 -179.9448 54.4431 -59.8148 175.3373 -58.6344 -172.8923 62.2599 179.1076 64.8497 -59.9981 -171.4316 -58.8752 64.2553 -58.2701 54.2862 177.4168 64.3138 176.8701 -59.9994 176.0635 60.6838 -59.7538 -68.6992 175.9212 55.4835 55.8142 -59.5654 179.9969 -64.153 176.1079 52.1356 -177.7861 62.4748 -61.4975 59.7421 -59.997 176.0307 -58.1089 -172.0347 64.6824 56.0488 -57.877 178.84 177.2075 63.2817 -60.0012 60.4807 179.7678 -60.3638 -179.1533 -59.8661 60.0023 -55.0175 64.2696 -175.862 177.6258 58.1777 -61.995 60.0044 -59.4436 -179.6163 -66.225 174.327 54.1543 -58.439 -173.1577 62.5377 55.4278 -59.2909 176.4045 179.022 64.3033 -60.0013 -59.6051 61.5848 -179.7754 55.9 177.0899 -64.2703 179.9979 -58.8123 59.8276 -61.8177 56.8077 173.8598 176.4909 -64.8837 52.1684 59.2364 177.8618 -65.0861 -0.0604 179.9448 -179.9926 0.0127 -60.2402 60.1827 -179.9932 119.7543 -119.8228 0.0013 179.957 0.0985 -0.0377 -179.8961</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 27495 NPrTT= 146853 LenC2= 22312 LenP2D= 67057.</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= 378 RedAO= T EigKep= 1.40D-03 NBF= 378</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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 44 out of a maximum of 245</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="129">0.00069 0.00263 0.00423 0.00503 0.00579 0.00675 0.00699 0.00780 0.00834 0.00976 0.01111 0.01444 0.01507 0.02343 0.02501 0.02857 0.03035 0.03639 0.04133 0.04520 0.04678 0.04768 0.04831 0.05000 0.05136 0.05207 0.05482 0.05708 0.06018 0.06802 0.06917 0.07081 0.07191 0.07218 0.07281 0.07520 0.07936 0.08115 0.08511 0.08769 0.08886 0.09135 0.09171 0.09737 0.11445 0.11689 0.13761 0.14102 0.14690 0.14895 0.15446 0.15815 0.15901 0.15969 0.15996 0.16016 0.16044 0.16731 0.18738 0.19215 0.19981 0.20381 0.20566 0.20651 0.21275 0.21859 0.22683 0.22792 0.24029 0.24413 0.24742 0.24938 0.25009 0.25178 0.25272 0.25572 0.25781 0.26340 0.26806 0.27290 0.28218 0.28450 0.28722 0.28890 0.29202 0.29829 0.29901 0.30230 0.30694 0.31422 0.32291 0.32806 0.33601 0.34037 0.34175 0.34199 0.34222 0.34272 0.34410 0.34488 0.35355 0.35418 0.38660 0.39785 0.41415 0.42925 0.44240 0.47073 0.50133 0.51258 0.51542 0.51932 0.52027 0.52189 0.52316 0.52367 0.52762 0.53407 0.53761 0.54014 0.54326 0.54505 0.54761 0.54986 0.55288 0.55702 0.57190 0.69077 0.93303</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.63795932D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054149 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 R39 R40 R41 R42 R43 R44 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="235">2.67408 2.66845 2.66771 2.67712 2.67771 2.68032 2.68583 2.66636 2.70122 2.69499 2.66277 2.70787 2.70410 2.64942 2.64383 2.63539 2.65193 2.63678 2.63832 2.79866 2.66000 2.37586 3.00368 2.99742 2.97695 2.98864 2.99273 2.99105 3.01414 2.97225 2.87778 2.91074 2.08939 2.08280 2.07803 2.08650 2.82903 2.86112 2.57450 2.08762 2.08746 2.08413 2.06944 2.07013 2.01968 1.86811 1.85352 1.88971 1.87386 1.84492 2.12086 1.88804 1.82937 1.89326 1.88348 1.88199 2.08038 1.88147 1.83562 1.88167 1.85159 1.86144 2.13985 1.88151 1.88314 1.87342 1.90113 1.86169 2.05649 1.87232 1.86648 1.86379 2.01603 1.93283 1.90498 1.87161 1.82781 1.86698 1.88591 1.91345 2.08615 1.84719 1.82736 1.92499 1.86553 1.95746 2.02849 1.88489 1.86962 1.92130 1.89984 1.95000 1.93569 1.87997 1.89505 1.92964 1.87371 1.97125 1.91192 1.98501 1.88421 1.92071 1.88269 1.91038 1.87732 1.96354 1.81767 1.90678 1.95536 1.88845 1.93162 2.12694 1.93762 2.21862 2.07381 2.04148 2.16785 1.93475 1.93963 1.93200 1.85773 1.89944 1.89820 2.11647 2.10607 2.06065 -1.30475 2.85708 0.79284 -0.02653 3.11450 0.99212 -1.01722 3.11366 -1.00165 -3.01099 1.11988 -3.12452 1.14932 -1.00299 -3.12909 -1.13818 1.00130 -1.13219 0.85872 2.99820 1.00442 2.99533 -1.14838 -2.83893 1.40628 -0.71590 -0.79805 -2.83603 1.32498 1.35499 -0.68299 -2.80517 -0.90932 -2.98824 1.11843 -2.92599 1.27827 -0.89824 1.22227 -0.85665 -3.03316 -0.94888 -2.93983 1.14055 1.06398 -0.92696 -3.12977 -3.07689 1.21535 -0.98746 1.30398 -2.88504 -0.76201 -2.89707 -0.80291 1.32012 -0.70618 1.38798 -2.77218 -2.75070 1.42455 -0.66295 1.49945 -0.60848 -2.69598 -0.73881 -2.84674 1.34895 -1.06708 -3.02170 1.06106 0.95682 -0.99780 3.08497 -3.13656 1.19200 -1.00842 -0.82385 1.26462 -2.97436 1.23023 -2.96448 -0.92027 -2.89957 -0.81110 1.23311 -1.10831 0.93263 3.06673 3.08555 -1.15670 0.97740 1.04783 3.08876 -1.06032 -0.04394 3.10771 3.09707 -0.03448 -1.01720 1.04507 -3.12680 2.11357 -2.10735 0.00397 3.13667 -0.00271 0.00572 -3.13366</array>
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                     </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">0.000012 0.000004 0.002177 0.000542</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">-9.586738e-09</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="44">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 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 20 21 22 22 23 24 25 26 26 27 28 31 31 31 32 32 33 34 34 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 30 30 32 33 33 23 24 25 26 27 29 30 28 31 32 37 38 39 40 34 35 36 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4151 1.4121 1.4117 1.4167 1.417 1.4184 1.4213 1.411 1.4294 1.4261 1.4091 1.4329 1.4309 1.402 1.3991 1.3946 1.4033 1.3953 1.3961 1.481 1.4076 1.2572 1.5895 1.5862 1.5753 1.5815 1.5837 1.5828 1.595 1.5728 1.5229 1.5403 1.1057 1.1022 1.0996 1.1041 1.4971 1.514 1.3624 1.1047 1.1046 1.1029 1.0951 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">32 1 1 1 2 2 23 3 3 3 4 4 22 5 5 5 6 6 22 7 7 7 8 8 23 9 9 9 24 24 29 10 10 10 11 11 25 12 12 12 13 13 27 14 14 14 15 15 16 17 17 17 18 18 19 28 28 28 32 32 37 20 20 20 31 31 39 20 20 21 33 33 35 34 34 34 41 41 42 34 34 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">20 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 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">33 2 23 24 23 24 24 4 22 25 22 25 25 6 22 26 22 26 26 8 23 27 23 27 27 24 29 30 29 30 30 11 25 28 25 28 28 13 27 31 27 31 31 15 16 26 16 26 26 18 19 26 19 26 26 32 37 38 37 38 38 31 39 40 39 40 40 21 34 34 35 36 36 41 42 43 42 43 43 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.7189 107.0351 106.1988 108.2723 107.3644 105.7061 121.5166 108.1765 104.8154 108.4756 107.9152 107.8301 119.1971 107.8003 105.1735 107.8117 106.0881 106.6525 122.6045 107.8026 107.8958 107.339 108.9269 106.6671 117.8285 107.2761 106.9415 106.7871 115.5103 110.7432 109.1476 107.2351 104.7255 106.9702 108.0548 109.6324 119.5274 105.836 104.6998 110.2939 106.887 112.1539 116.2238 107.9961 107.1213 110.0824 108.8529 111.7267 110.9071 107.7143 108.5784 110.5605 107.3557 112.9443 109.5447 113.7325 107.957 110.0487 107.8703 109.4567 107.5625 112.5025 104.1447 109.2503 112.0338 108.2 110.6739 121.8648 111.0174 127.1178 118.8206 116.968 124.2086 110.8532 111.1326 110.6957 106.4402 108.8296 108.7591 121.2647 120.6688 118.0664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">33 33 33 32 32 1 1 1 2 2 2 24 24 24 1 1 1 2 2 2 23 23 23 3 3 3 4 4 4 22 22 22 5 5 5 6 6 6 22 22 22 7 7 7 8 8 8 23 23 23 9 9 9 24 24 24 30 30 30 9 9 9 24 24 24 29 29 29 10 10 10 11 11 11 25 25 25 12 12 12 13 13 13 27 27 27 28 28 28 37 37 37 38 38 38 20 20 21 21 33 33 33 36 36 36 33 33 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">20 20 20 20 20 22 22 22 22 22 22 22 22 22 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 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 34</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">31 39 40 21 34 3 4 25 3 4 25 3 4 25 5 6 26 5 6 26 5 6 26 7 8 27 7 8 27 7 8 27 9 29 30 9 29 30 9 29 30 10 11 28 10 11 28 10 11 28 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 12 13 31 12 13 31 12 13 31 32 37 38 32 37 38 32 37 38 20 39 40 20 39 40 20 39 40 35 36 35 36 41 42 43 41 42 43 44 45 44</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="-1.5641"
                                 y3="1.4283"
                                 z3="-2.2428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.2768"
                                 y3="3.2423"
                                 z3="-1.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.9513"
                                 y3="2.1698"
                                 z3="-2.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.6017"
                                 y3="0.2745"
                                 z3="-1.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.6503"
                                 y3="1.9821"
                                 z3="1.2212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.2718"
                                 y3="1.8084"
                                 z3="-0.2097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a7" x3="0.5352" y3="1.6802" z3="1.3761">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-0.8374"
                                 y3="-0.6062"
                                 z3="0.6457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="3.0979"
                                 y3="2.4796"
                                 z3="1.4357">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="3.2200"
                                 y3="2.4983"
                                 z3="-0.7359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="4.4533"
                                 y3="0.4393"
                                 z3="0.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="2.7593"
                                 y3="-0.1695"
                                 z3="-0.8496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-2.6403"
                                 y3="-2.2850"
                                 z3="-0.5982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-3.8107"
                                 y3="-0.5811"
                                 z3="-1.2508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="F"
                                 id="a16"
                                 x3="-1.7547"
                                 y3="-0.8104"
                                 z3="-1.9380">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-4.2303"
                                 y3="0.0174"
                                 z3="1.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-2.4957"
                                 y3="0.1681"
                                 z3="2.6466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-3.0534"
                                 y3="-1.7611"
                                 z3="1.7995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.6312"
                                 y3="-2.5228"
                                 z3="0.2886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="0.7355"
                                 y3="-3.2192"
                                 z3="1.3931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.1054"
                                 y3="1.8873"
                                 z3="-1.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.3914"
                                 y3="1.6091"
                                 z3="-0.9778">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.0096"
                                 y3="1.3593"
                                 z3="0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.1209"
                                 y3="2.1488"
                                 z3="0.2458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.0852"
                                 y3="-0.1568"
                                 z3="0.3247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.6175"
                                 y3="1.8705"
                                 z3="0.3133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.0907"
                                 y3="0.4247"
                                 z3="0.3237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.5702"
                                 y3="-0.9660"
                                 z3="-0.8725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.9728"
                                 y3="-0.4387"
                                 z3="1.5369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.5776"
                                 y3="-0.4115"
                                 z3="1.4938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.0807"
                                 y3="-1.8531"
                                 z3="1.4578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.4341"
                                 y3="-3.1724"
                                 z3="0.3905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.0966"
                                 y3="-3.8243"
                                 z3="-0.9055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.0241"
                                 y3="-3.7056"
                                 z3="-2.0760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.0555"
                                 y3="-4.5080"
                                 z3="-0.9689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.8932"
                                 y3="0.0464"
                                 z3="2.4377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.4849"
                                 y3="-0.4362"
                                 z3="1.4721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1760"
                                 y3="-1.8664"
                                 z3="1.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.7816"
                                 y3="-2.3886"
                                 z3="2.3669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.1556"
                                 y3="-2.6551"
                                 z3="-2.3560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.0039"
                                 y3="-4.1305"
                                 z3="-1.8349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.6428"
                                 y3="-4.2353"
                                 z3="-2.9556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.3580"
                                 y3="-5.0048"
                                 z3="-1.8854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.7315"
                                 y3="-4.5957"
                                 z3="-0.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a43" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 F 19 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">573.1289607999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.166411 0.000000 2.626933 2.665466 0.000000 2.712487 3.512356 2.172046 0.000000 3.509048 2.662110 4.214220 3.649062 0.000000 2.682203 2.611078 4.636400 4.257544 2.169541 0.000000 4.191295 3.438591 3.523972 2.836859 2.211684 4.126069 0.000000 4.128982 2.640260 2.715012 3.523866 3.170126 4.589337 2.172669 0.000000 3.607037 4.246161 4.287553 2.418520 2.773320 3.533880 2.764985 4.503043 0.000000 6.030824 5.110585 4.138353 4.178277 4.779008 6.612936 2.685149 2.634829 5.062889 0.000000 5.128670 4.571962 2.661813 3.453132 5.274137 6.549528 3.512546 2.668088 5.292375 2.175110 0.000000 6.632373 6.543642 4.613053 4.119571 6.353509 7.866511 4.232430 4.643850 5.400307 2.673222 2.640589 0.000000 4.815159 5.290569 3.205746 2.215577 5.325614 6.379320 3.649897 4.240040 3.919551 3.514965 2.709673 2.171582 0.000000 4.201370 5.714525 5.913267 4.159402 4.743254 4.160006 5.450181 6.875517 2.759729 7.730789 7.565847 7.659564 5.804672 0.000000 3.173163 4.589519 5.562943 4.497569 4.165106 2.661581 5.558860 6.467273 3.526734 8.019596 7.692761 8.482101 6.595095 2.167717 0.000000 2.267379 4.167186 4.028246 2.730139 4.217760 3.485215 4.736031 5.559736 2.749299 6.764147 6.094274 6.738344 4.687383 2.180320 2.179899 0.000000 4.687078 5.006889 6.577997 5.415486 3.245254 2.557783 5.047364 6.347411 3.519817 7.731316 8.123442 8.748847 7.328298 3.406408 2.696362 4.193961 0.000000 5.134415 4.992696 6.189719 4.852394 2.457043 3.383987 3.617592 5.359503 2.711660 6.172331 7.038492 7.318975 6.320792 4.070299 4.180939 4.746062 2.174109 0.000000 5.360082 6.046611 6.827040 5.082901 4.039142 4.101940 4.989976 6.796221 2.752400 7.480266 7.995392 7.952975 6.583191 2.488793 3.357117 4.069319 2.180617 2.179546 0.000000 6.294420 7.100695 5.522191 3.719719 6.284513 7.338461 4.820900 6.252553 3.978952 5.153412 5.158268 3.478496 2.617237 5.350857 6.902031 5.208280 7.392424 6.251897 5.931078 0.000000 6.333023 7.210063 6.419620 4.286634 5.724955 6.626023 4.903522 6.818965 3.140126 6.169203 6.587502 5.316337 4.292568 4.029148 5.883682 4.806209 5.927656 4.846206 4.080071 2.301863 0.000000 1.361930 1.366655 2.323468 2.348841 2.333105 2.323340 2.932255 2.940403 3.024762 4.916748 4.379292 5.914842 4.382313 4.468108 3.667947 2.914775 4.355873 4.303423 5.019859 5.932176 5.950759 0.000000 2.336000 2.337454 1.364622 1.355481 3.023784 3.748164 2.359360 2.343186 3.008863 3.729329 2.974924 4.435183 2.964254 4.949678 4.746488 3.373679 5.411761 4.852639 5.562220 4.867553 5.389996 1.523934 0.000000 2.348573 2.327829 3.748361 3.052268 1.363997 1.367009 2.881940 3.673363 2.361743 5.406330 5.411362 6.535081 5.090269 3.756954 2.955134 2.961920 2.894307 2.887021 3.720883 6.054670 5.501799 1.524112 2.628420 0.000000 3.731149 2.956220 2.340846 2.357794 2.942574 4.429353 1.356543 1.364149 3.403657 2.331055 2.343524 3.747201 3.042823 5.875163 5.832053 4.668503 5.863921 4.771458 5.926726 4.909856 5.502750 2.586888 1.523366 3.233742 0.000000 3.062049 3.770880 4.523094 3.065719 2.359607 2.357035 3.368458 4.765142 1.364553 5.920258 6.026572 6.565741 4.984809 2.385187 2.374780 2.378284 2.381595 2.380187 2.384581 5.276712 4.298386 2.648684 3.308845 1.540530 3.949822 0.000000 4.920871 4.362034 2.938688 2.927761 4.364728 5.912803 2.345577 2.323540 4.263903 1.364393 1.363070 2.328342 2.352455 6.763392 7.055388 5.601045 7.168677 5.872586 6.896116 4.393391 5.532896 3.963122 2.586656 4.662025 1.523752 5.121080 0.000000 5.409371 5.387321 3.666410 2.864967 5.070314 6.533035 3.035524 3.741694 4.073869 2.336495 2.332228 1.363307 1.356294 6.405992 7.149826 5.488047 7.403051 6.055541 6.686230 2.983308 4.468623 4.649827 3.222255 5.191818 2.618912 5.208463 1.521303 0.000000 2.936432 4.408134 4.869660 3.412601 3.731098 2.937489 4.658550 5.813441 2.331734 7.023340 6.748811 7.268843 5.388739 1.349042 1.352812 1.350756 2.939139 3.698080 2.829355 5.552147 4.597554 3.211986 3.925978 2.568028 4.957499 1.524243 6.030264 5.950692 0.000000 4.444801 4.831848 5.945463 4.491223 2.776499 2.861725 4.101421 5.713185 2.319963 6.736476 7.220967 7.569079 6.214887 2.842188 2.914383 3.700927 1.351411 1.351764 1.350628 6.107908 4.637170 3.945343 4.672798 2.517060 5.012033 1.528637 6.170985 6.243664 2.499068 0.000000 5.873732 5.907819 4.705633 3.322021 4.866084 6.484238 2.925826 4.405894 3.524118 2.938120 3.721717 2.348633 2.362859 5.925618 6.954996 5.541227 6.823029 5.234812 5.798537 2.431659 3.359561 5.029563 3.869251 5.121318 3.199158 4.813873 2.569571 1.526970 5.692687 5.550634 0.000000 6.784998 7.173672 5.770307 4.141091 6.094842 7.519401 4.355508 5.879416 4.191154 4.332791 4.875080 2.886715 2.874352 6.094548 7.513048 5.999981 7.547338 6.049358 6.144299 1.420414 2.714844 6.146547 5.015108 6.178887 4.617896 5.554086 3.922962 2.544534 6.176562 6.217045 1.527290 0.000000 6.090149 7.120428 5.909241 3.841525 6.064030 6.878525 5.032609 6.693528 3.436600 5.983793 6.051037 4.707504 3.508762 4.285527 6.075906 4.601022 6.570431 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7.033792 5.991738 4.344971 5.599007 5.457052 4.772119 2.418823 1.341193 2.488825 0.000000 6.609406 6.330416 5.363675 4.210370 5.086276 6.936901 3.058833 4.510375 4.189812 2.639388 4.023723 2.623729 3.297102 6.728428 7.677308 6.440794 7.206938 5.394320 6.247912 3.359771 4.051049 5.613350 4.512945 5.603983 3.516470 5.412072 2.813615 2.156644 6.467698 5.954554 1.095547 2.145568 4.084198 5.420985 5.933492 6.406428 0.000000 5.154924 5.267086 4.444769 2.799043 3.967443 5.522035 2.321701 4.150156 2.470812 3.332414 4.061665 3.286845 2.661863 4.972070 5.956388 4.718455 5.734590 4.194020 4.739063 2.658679 2.883215 4.294894 3.373574 4.174141 2.884187 3.760346 2.818948 2.153733 4.713987 4.458172 1.093195 2.134101 2.942657 4.157280 4.854763 4.991079 1.774428 0.000000 7.574040 7.889961 6.256303 4.872864 6.986026 8.467294 5.083096 6.364127 5.230013 4.477726 4.969773 2.558973 3.182502 7.126782 8.525212 6.906413 8.615316 7.078622 7.239104 2.035377 3.697201 6.939753 5.678694 7.110916 5.184722 6.585517 4.202686 2.770003 7.188124 7.290616 2.162064 1.095527 3.213237 4.337854 4.513855 5.539491 2.509977 3.047709 0.000000 7.396159 7.755907 6.631913 4.875878 6.329090 7.803674 4.752171 6.510821 4.385959 4.966543 5.805287 3.846921 3.907784 6.180578 7.733901 6.449876 7.483360 5.870676 5.896009 2.088052 2.413443 6.710878 5.734255 6.504956 5.276835 5.730380 4.731187 3.490683 6.415549 6.132221 2.170909 1.096669 2.517192 3.950830 4.695493 4.865034 2.438584 2.508777 1.753959 0.000000 5.524775 6.939297 4.980100 3.550672 6.984616 7.347524 5.945510 6.802556 4.708104 6.452136 5.505924 4.717957 2.968485 5.121278 6.412463 4.343741 7.849612 7.391282 6.723176 2.690280 4.048536 5.743274 4.816144 6.269889 5.560344 5.604645 5.274426 4.188123 5.233261 6.809375 4.475800 4.005507 2.886421 2.143003 1.095099 3.200976 5.551731 4.475232 4.371833 4.771654 0.000000 7.206474 8.557558 6.631094 5.072849 8.268325 8.791827 7.083024 8.178801 5.773184 7.375573 6.722759 5.274830 4.089030 6.065665 7.705724 5.803272 8.924570 8.295023 7.450759 2.689397 4.049209 7.329637 6.364180 7.672789 6.877835 6.808311 6.385614 5.041521 6.481579 7.792263 5.009285 4.004288 2.886976 2.143674 1.094841 3.201935 5.976107 5.185698 4.150215 4.553982 1.779877 0.000000 6.547416 8.240441 6.500371 4.991340 8.182068 8.259514 7.415089 8.413908 5.682528 8.154184 7.263332 6.385753 4.713018 5.263644 6.782343 4.930361 8.430331 8.240252 7.126495 3.799266 4.557065 6.977657 6.295610 7.331172 7.160871 6.425925 6.994036 5.879271 5.725120 7.476663 5.940746 5.217330 3.517058 2.161057 1.095294 2.627844 6.998867 5.836319 5.599036 5.747710 1.766215 1.766223 0.000000 6.554936 8.335795 7.295925 5.424879 7.754855 7.597229 7.491623 8.877874 5.097448 8.887586 8.391659 7.606023 5.845560 3.776651 5.647387 4.421146 7.116888 7.201922 5.600470 4.452181 3.890074 6.983212 6.717813 6.857281 7.609412 5.600970 7.807537 6.800965 4.715050 6.276829 6.413669 5.738890 3.427686 2.114154 2.720046 1.085490 7.400954 5.961643 6.439280 5.897766 3.472858 3.474093 2.395967 0.000000 6.439544 7.916474 7.243004 5.140262 6.776678 6.890053 6.576028 8.284904 4.064603 8.195080 8.143257 7.243851 5.683508 3.034297 5.183277 4.320084 5.973393 5.786782 4.138733 3.971847 2.520092 6.558704 6.363023 6.093480 7.004071 4.662444 7.295168 6.325724 4.136979 5.006528 5.574723 4.955739 2.642185 2.132252 3.491818 1.084976 6.422924 4.976340 5.829316 4.839600 4.132739 4.134497 3.712225 1.845692 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1465909 0.1165452 0.0862846</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0885</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-205.6773 -205.9647 -200.5480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6813 7.5114 6.7009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6139 -1.9014 3.5153 -5.6813 7.5114 6.7009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.2563 0.9417 3.8603 -9.7039 -24.8013 28.2727 11.3581 -2.0818 -33.6991 -7.9090</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6938.9688 -5580.0496 -1990.5703 -40.2577 60.4073 47.9154 100.2985 15.8683 -7.2216 -2050.1399 -1415.3078 -1243.0309 -50.9608 -4.7380 -8.1018</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.875738"
                                 y3="1.232829"
                                 z3="-2.095872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.229532"
                                 y3="3.262863"
                                 z3="-1.303072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.778753"
                                 y3="1.581204"
                                 z3="-1.982147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.025813"
                                 y3="-0.074351"
                                 z3="-0.589393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.846082"
                                 y3="2.53121"
                                 z3="1.284604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.537661"
                                 y3="2.597192"
                                 z3="-0.258965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="0.566944"
                                 y3="1.300927"
                                 z3="1.624053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
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                                 y3="3.28836"
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                           <atom elementType="F"
                                 id="a9"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.214726"
                                 z3="1.544082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="F"
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                                 x3="3.068795"
                                 y3="2.486511"
                                 z3="-0.722202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="4.572072"
                                 y3="0.396549"
                                 z3="0.139607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="2.773454"
                                 y3="-0.249831"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="-4.287555"
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                                 y3="0.083251"
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                                 x3="-5.413779"
                                 y3="0.895069"
                                 z3="1.123346">
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                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.980829"
                                 y3="1.887213"
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                           <atom elementType="F"
                                 id="a19"
                                 x3="-4.291487"
                                 y3="-0.337769"
                                 z3="2.668528">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.432962"
                                 y3="-2.844658"
                                 z3="0.054959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a21"
                                 x3="1.364112"
                                 y3="-3.526853"
                                 z3="0.882628">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.349203"
                                 y3="1.897562"
                                 z3="-0.963047">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a23"
                                 x3="0.120963"
                                 y3="1.32893"
                                 z3="-0.758815">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.430146"
                                 y3="1.836918"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a25"
                                 x3="1.008902"
                                 y3="1.897026"
                                 z3="0.411875">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.012216"
                                 y3="0.473931"
                                 z3="0.748148">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a27"
                                 x3="2.575303"
                                 y3="1.681121"
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                           <atom elementType="C"
                                 id="a28"
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                                 y3="0.223758"
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.516439"
                                 y3="-0.546948"
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                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.188765"
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                                 z3="1.790896">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
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                                 y3="-0.756905"
                                 z3="1.286286">
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                           <atom elementType="C"
                                 id="a32"
                                 x3="3.617237"
                                 y3="-2.044474"
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                           <atom elementType="C"
                                 id="a33"
                                 x3="2.219807"
                                 y3="-3.552439"
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                           <atom elementType="C"
                                 id="a34"
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                                 y3="-4.292065"
                                 z3="-1.336485">
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
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                                 y3="-4.143971"
                                 z3="-2.341817">
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                           <atom elementType="C"
                                 id="a36"
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                                 y3="-5.053392"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.921614"
                                 y3="-0.251802"
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                                 id="a38"
                                 x3="1.704084"
                                 y3="-1.018859"
                                 z3="1.208629">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="4.695528"
                                 y3="-1.829983"
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                           <atom elementType="H"
                                 id="a40"
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                                 y3="-2.650078"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.387395"
                                 y3="-3.085007"
                                 z3="-2.625043">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.212649"
                                 y3="-4.481017"
                                 z3="-1.916896">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.039067"
                                 y3="-4.731174"
                                 z3="-3.251155">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.874323"
                                 y3="-5.620108"
                                 z3="-2.462797">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="0.234698"
                                 y3="-5.11326"
                                 z3="-0.771012">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 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 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a43" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 F 19 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">573.1289607999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 4.549377 4.967753 6.293997 4.908847 2.990250 2.839592 4.791210 5.742044 2.429879 7.424537 7.875727 8.921836 7.608343 2.771211 3.183101 3.795727 1.403338 1.395324 1.396140 8.600969 7.063459 4.120673 5.041617 2.613840 5.499893 1.595016 6.984688 7.530760 2.589489 0.000000 6.082608 6.234931 4.485738 3.394816 5.668951 7.310794 3.034860 4.567389 4.773206 2.999111 3.826480 2.426134 2.451567 7.180247 7.587444 5.699165 8.352251 7.363280 7.209508 2.512359 3.133254 5.393401 3.944662 5.914138 3.303927 5.938011 2.628635 1.522856 6.501414 7.138278 0.000000 7.236053 7.640018 5.647380 4.505808 7.126342 8.667703 4.539745 6.082031 5.887105 4.300077 4.986921 2.861447 3.113106 7.988270 8.606680 6.527074 9.498794 8.649486 8.207806 1.480989 2.727254 6.728297 5.271722 7.268216 4.806817 7.112164 3.986863 2.565091 7.471111 8.304098 1.540296 0.000000 6.626203 7.742503 5.675395 4.149047 7.435851 8.427050 5.389805 7.008857 5.582745 6.042428 6.136583 4.599919 3.516746 6.813006 7.577746 5.317340 8.910724 8.648655 7.749650 1.407610 1.257249 6.579955 5.362117 7.121948 5.600489 6.648606 5.258065 3.895508 6.483484 7.928895 3.142270 2.446220 0.000000 6.865187 8.267458 6.060739 4.771406 8.319872 8.984558 6.517909 7.915468 6.445881 7.179871 6.871069 5.489589 4.099583 7.152158 7.778964 5.543684 9.478137 9.523671 8.537329 2.394600 2.468499 7.109266 5.996446 7.790372 6.527934 7.313133 6.215652 4.873486 6.845130 8.662285 4.448693 3.762274 1.497060 0.000000 7.432834 8.718333 6.246253 5.479990 9.147807 9.790728 7.250903 8.331129 7.579212 7.453912 6.827840 5.340486 4.111390 8.379483 8.716517 6.562767 10.605000 10.616676 9.821899 2.732416 3.786251 7.717306 6.500113 8.630193 7.007172 8.372118 6.441336 5.046661 7.917692 9.813436 4.986410 4.208824 2.592071 1.514040 0.000000 6.942028 8.617257 6.653777 5.164145 8.583504 8.994421 7.111133 8.592648 6.457572 8.160473 7.856660 6.719874 5.132518 6.598698 7.398171 5.227069 9.154311 9.483652 8.251614 3.640449 2.881619 7.364708 6.491532 7.896497 7.218350 7.210943 7.158515 5.946840 6.500459 8.471219 5.432395 4.877986 2.438664 1.362369 2.543163 0.000000 6.646655 6.501435 5.092508 4.065321 5.605736 7.495059 2.890982 4.482366 4.947843 2.573016 4.050155 2.762874 3.373880 7.597582 8.070390 6.331770 8.490131 7.232661 7.225264 3.440835 3.878711 5.765161 4.409727 6.103824 3.418395 6.165854 2.756832 2.140044 6.953127 7.194856 1.105658 2.154111 4.081742 5.465939 6.034785 6.409958 0.000000 5.367024 5.766097 4.218722 2.634686 5.021199 6.534948 2.616691 4.456259 3.771155 3.531794 4.228257 3.372172 2.668616 6.092244 6.611267 4.689863 7.371184 6.526525 6.208225 2.766499 2.551841 4.748078 3.448075 5.125658 3.101689 4.968294 2.971955 2.164410 5.469000 6.178141 1.102169 2.172155 2.870440 4.167872 4.976230 4.928152 1.781203 0.000000 8.010093 8.238386 6.149378 5.338143 7.862144 9.478745 5.191003 6.482971 6.862200 4.360115 5.040614 2.518383 3.472478 9.050174 9.569270 7.523502 10.471810 9.521812 9.210811 2.049023 3.763011 7.456516 5.931689 8.090845 5.318670 8.064298 4.218571 2.805775 8.475976 9.261918 2.202860 1.099646 3.303518 4.433680 4.558301 5.659604 2.556759 3.101116 0.000000 7.760441 8.227227 6.445727 5.007032 7.370535 8.969424 4.846676 6.660245 5.876139 4.909672 5.896477 3.864656 4.096855 7.923430 8.817988 6.728329 9.484765 8.606856 7.972954 2.119118 2.497858 7.229673 5.883143 7.555484 5.393527 7.202848 4.764237 3.492872 7.583196 8.250045 2.157308 1.104129 2.621171 4.045072 4.745846 4.977333 2.433365 2.487523 1.812630 0.000000 6.828199 7.959842 5.384409 4.950571 8.614901 9.265102 6.726528 7.561523 7.338031 6.749863 5.896111 4.600868 3.271642 8.335695 8.419873 6.350296 10.361085 10.291782 9.722881 2.691143 4.073409 7.072735 5.799588 8.125787 6.300854 8.062225 5.662939 4.347076 7.698996 9.568365 4.593196 4.055029 2.876428 2.168761 1.104721 3.268460 5.664945 4.668998 4.332436 4.807408 0.000000 8.351558 9.484819 6.967526 6.221781 9.804547 10.626245 7.698075 8.827971 8.254322 7.621320 7.161155 5.305566 4.541106 9.246120 9.680855 7.489314 11.437372 11.302627 10.512513 2.678393 4.106328 8.516472 7.199898 9.407875 7.507769 9.157109 6.758094 5.261076 8.812875 10.565205 5.119109 4.069299 2.891957 2.172205 1.104635 3.269666 6.081593 5.296068 4.203963 4.559023 1.769564 0.000000 7.814046 9.269336 6.823893 6.152290 9.857992 10.291331 8.140349 9.138288 8.249237 8.440490 7.647971 6.335686 4.972708 8.717372 8.990180 6.917161 11.056286 11.263952 10.396233 3.826811 4.619960 8.272393 7.173001 9.216085 7.840433 8.927797 7.355960 6.030481 8.300091 10.374595 6.037764 5.305820 3.519104 2.165382 1.102876 2.671427 7.101640 5.954253 5.653664 5.806501 1.795331 1.794470 0.000000 7.393255 9.202084 7.217968 5.914814 9.374839 9.583658 8.043479 9.392694 7.290570 9.073239 8.576867 7.526355 5.854101 7.106681 7.787551 5.741995 9.739003 10.255855 8.995509 4.537494 3.976617 7.981772 7.194459 8.578863 8.049171 7.909024 7.997766 6.807231 7.033785 9.177146 6.427050 5.862867 3.458983 2.145671 2.799825 1.095103 7.436357 5.944692 6.572658 6.016871 3.573316 3.569308 2.469378 0.000000 6.817773 8.519770 6.824858 5.046505 8.184932 8.599067 6.854817 8.517782 5.850558 8.196293 8.111165 7.071070 5.496788 5.843516 6.921329 4.768173 8.461318 8.825379 7.424425 4.007202 2.554758 7.190079 6.443205 7.506118 7.151414 6.638298 7.269100 6.156072 5.924388 7.773552 5.444947 5.009626 2.629434 2.139765 3.535672 1.095466 6.326955 4.779350 5.916846 4.919586 4.182192 4.187705 3.763188 1.878338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1506444 0.0809681 0.0654537</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= 364 364 364 364 364 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 27495 NPrTT= 146853 LenC2= 20729 LenP2D= 61284.</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= 378 RedAO= T EigKep= 1.63D-03 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 359 359 359 359 359 MxSgAt= 45 MxSgA2= 45.</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">-2621.07923915079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2620.38456282804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.694676322742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.34152243269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.956959604643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.54163496027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200112527586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.67572889414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134093933865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72096247610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045233581968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72480955402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003847077911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72625299799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001443443974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72632785592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074857934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72667699573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349139810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72666329766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013698070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668314150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019843831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668322012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668388880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668397256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668397480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668397502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72668397506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-2621.72668398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.615063521078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.721292650025e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.473738084952e+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=      451828 IEndB=      451828 NGot=   939524096 MDV=   939232171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939232171 LenY=   939088846</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">2.48874393e-01 -7.62583343e-01 1.77946776e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">9 9 9 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 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011793638 -0.005940581 -0.038354933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005436450 0.042892723 0.005245676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014506497 0.022760758 -0.034001345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011215135 -0.042094862 -0.004893028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880613 0.022862373 0.032285561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038555805 0.013677825 -0.016808389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194251 -0.024886319 0.042290314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002606527 0.044791253 -0.002877492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044854286 -0.019808028 0.016796728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010687708 0.017714481 0.042353872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017755286 0.021637447 -0.038928912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053608502 0.006877814 0.002893200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829142 -0.018344730 -0.048783768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003533702 -0.043482563 0.009759842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043091170 0.015901659 -0.012333527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027946863 -0.010279937 -0.028727346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044517557 0.014066716 -0.007826995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018942467 0.014759579 0.036409858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999615 -0.041122839 0.009254249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013283348 -0.007030892 -0.013911978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021887416 0.003843633 0.045276434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004782315 -0.001311228 0.003861060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647497 0.009287600 0.006967776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002392841 -0.012678042 -0.001379901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009408976 -0.000836150 -0.012330243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019903035 0.007910047 -0.006730491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968582 -0.014674726 -0.007520850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023431292 -0.019603513 0.045024969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919574 0.003730614 0.000331636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140883 0.004192193 -0.000387230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008186777 -0.001293710 0.003628110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022782689 0.015344605 0.021418378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000809067 -0.015980852 -0.044247226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006778882 0.002332278 -0.003171175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404502 0.000967169 -0.002798102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016586950 -0.009691062 -0.002060147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859563 0.003709121 0.003984244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005078211 0.000681121 0.002643285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005383506 -0.001121030 -0.004335084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006933078 -0.000566772 0.003957540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004770221 0.005719758 -0.000763979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007343315 0.001067964 0.000734446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004076251 -0.003389143 -0.002799603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745832 -0.003291738 -0.006027187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681885 0.000699989 0.006881751</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053608502</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019582765</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">-2621.82211524205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212183341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006591355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212132563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000507780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212190792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000582290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212192706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212192990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212193019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82212193014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-2621.82212193</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.611041983694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.646994059105e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.105588308366e+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=      451828 IEndB=      451828 NGot=   939524096 MDV=   939232171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939232171 LenY=   939088846</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="378">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378</array>
                     <array dataType="xsd:string" dictRef="x:label" size="378">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V 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="378">-24.362315 -24.361520 -24.361218 -24.361063 -24.360518 -24.359801 -24.359622 -24.359512 -24.359465 -24.359006 -24.358194 -24.356948 -24.356832 -24.356699 -24.353915 -24.339647 -24.339251 -24.318022 -24.316729 -18.821789 -18.772222 -10.221737 -10.221108 -10.179915 -10.175297 -10.173484 -10.166986 -10.149140 -10.132059 -10.125143 -10.040684 -9.986526 -9.956619 -9.942241 -9.919056 -9.900920 -1.259163 -1.250902 -1.240786 -1.227951 -1.219517 -1.208353 -1.199262 -1.192496 -1.175780 -1.174735 -1.173750 -1.172307 -1.171491 -1.170623 -1.169488 -1.165423 -1.162131 -1.146808 -1.122137 -1.022254 -0.943366 -0.841817 -0.814380 -0.793934 -0.768888 -0.750691 -0.732759 -0.709428 -0.699905 -0.670678 -0.651660 -0.637862 -0.633083 -0.621267 -0.604991 -0.603511 -0.592947 -0.587074 -0.584038 -0.581323 -0.573586 -0.570347 -0.566303 -0.563460 -0.562020 -0.560224 -0.552881 -0.544098 -0.541382 -0.535564 -0.531913 -0.529428 -0.514058 -0.509417 -0.474474 -0.458934 -0.457545 -0.453050 -0.451680 -0.448755 -0.446662 -0.443734 -0.442942 -0.440833 -0.440681 -0.437153 -0.436393 -0.433178 -0.430809 -0.429810 -0.425514 -0.420660 -0.420176 -0.417509 -0.415961 -0.415392 -0.414174 -0.410125 -0.409240 -0.408399 -0.406562 -0.403658 -0.401970 -0.400368 -0.398286 -0.397439 -0.395151 -0.393989 -0.392584 -0.392366 -0.389645 -0.385330 -0.378773 -0.377850 -0.377142 -0.371022 -0.367887 -0.362568 -0.359652 -0.355848 -0.348280 -0.342132 -0.335626 -0.314439 -0.274407 -0.248039 -0.242487 -0.122636 -0.104985 -0.098621 -0.096789 -0.073785 -0.061033 -0.050952 -0.043628 -0.029043 -0.011561 -0.007401 -0.000445 0.008828 0.013329 0.014256 0.014825 0.022482 0.032537 0.033160 0.049845 0.051045 0.061313 0.075791 0.083070 0.091690 0.096585 0.102927 0.107602 0.109285 0.116259 0.119231 0.121745 0.128704 0.130624 0.134937 0.151490 0.153352 0.161749 0.163826 0.172068 0.181395 0.186265 0.196345 0.199546 0.202131 0.212223 0.217595 0.223626 0.229292 0.239083 0.242388 0.246286 0.250282 0.266975 0.270375 0.273858 0.280901 0.285031 0.289991 0.292533 0.300867 0.301354 0.310243 0.313659 0.322750 0.329401 0.333253 0.339488 0.344151 0.350820 0.363793 0.379509 0.384736 0.390628 0.396834 0.401763 0.413157 0.421551 0.425613 0.432371 0.437913 0.448158 0.460952 0.474091 0.476890 0.508607 0.517484 0.529666 0.542123 0.547572 0.567572 0.584189 0.606931 0.633727 0.644769 0.660821 0.664380 0.687319 0.696074 0.700366 0.709979 0.720779 0.726068 0.732458 0.738329 0.743989 0.748660 0.769204 0.774210 0.782860 0.784369 0.792823 0.796008 0.802504 0.808186 0.813795 0.832401 0.838779 0.852133 0.857509 0.868218 0.877613 0.881870 0.895081 0.896936 0.902226 0.909963 0.919246 0.930100 0.932654 0.940429 0.950322 0.959611 0.961880 0.971825 0.981563 0.992878 1.000185 1.006124 1.012764 1.016940 1.022580 1.029806 1.037435 1.038872 1.041723 1.049434 1.056106 1.065124 1.074008 1.083651 1.089114 1.092421 1.103161 1.109443 1.121323 1.128415 1.137078 1.147822 1.154214 1.164626 1.176879 1.179066 1.186886 1.189868 1.197323 1.203310 1.215685 1.219711 1.239321 1.244928 1.272335 1.278552 1.294537 1.303596 1.315740 1.348747 1.355435 1.671782 1.757965 1.765924 1.799464 1.803945 1.834915 1.856551 1.881856 1.898207 1.913905 1.955968 1.989267 1.991981 2.022637 2.032997 2.061302 2.071919 2.090358 2.101177 2.124111 2.222219 22.117225 22.214030 22.290640 22.306592 22.323582 22.365280 22.408059 22.432690 22.445319 22.454909 22.515195 22.534779 22.602456 22.618838 22.676350 41.504083 41.546686 52.854371 52.872774 52.874952 52.890273 52.907575 52.912625 52.918352 52.930039 52.952170 52.954972 52.959143 52.967972 52.975762 52.980264 52.985331 52.991603 52.997028 53.006298 53.046437</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="378">37.166169 37.165957 37.165934 37.166052 37.165794 37.166697 37.166060 37.166119 37.165814 37.165922 37.165926 37.166154 37.166051 37.166260 37.166081 37.166589 37.166277 37.166639 37.166924 29.115348 29.116988 15.964850 15.965107 15.961214 15.960453 15.960687 15.960611 15.960269 15.957701 15.961770 15.956705 15.958541 15.954383 15.956141 15.955405 15.955976 3.192656 3.312870 3.207930 3.331034 3.416327 3.570855 3.464785 3.629677 3.834779 3.824180 3.828543 3.757854 3.835807 3.661822 3.891863 3.901699 3.918753 3.882453 3.887331 2.471229 2.805755 2.224209 2.330306 2.096848 1.967421 1.730936 2.123796 2.697383 2.208854 2.413291 2.217862 1.951559 1.949104 2.085392 2.482598 2.356592 2.631912 2.492840 2.467215 2.511774 2.610475 2.317172 2.639528 2.661046 2.524630 2.477346 2.609930 2.608629 2.633720 2.712324 2.768591 2.848211 2.417606 2.217254 1.753152 2.978730 2.924948 2.702828 2.117146 2.713252 2.890544 2.203860 2.720980 3.070100 2.883443 3.125717 2.837686 3.149683 2.877622 2.681933 3.174653 3.267384 3.229166 3.263069 3.258300 2.918640 2.524955 3.215156 3.271167 3.376468 3.360682 3.482831 3.239830 3.210385 3.303432 3.394624 3.463855 3.557751 2.394618 2.070335 2.948432 2.728431 3.206370 3.181966 2.494508 2.805388 3.099895 2.690954 1.605719 3.000427 1.404863 1.797408 2.321481 2.122666 2.347012 1.341976 2.420442 3.159678 3.153158 1.919213 3.127002 3.239905 3.290321 3.354160 3.195517 3.273718 3.661360 4.193921 3.589041 4.096768 3.184109 2.670505 3.681466 3.536094 3.924238 2.353435 3.634337 3.340371 3.265904 3.446798 2.816666 2.879220 1.541653 1.305473 2.845018 1.253353 2.940520 2.855924 2.204606 1.996757 1.703291 2.778810 1.671505 2.271375 2.832145 1.528180 1.081810 2.176661 1.737693 1.671143 1.637894 1.818307 2.040503 1.570154 1.560159 1.779261 1.842126 1.760919 1.648818 1.734762 1.922929 1.600398 1.877764 1.856670 1.948347 1.957278 1.720691 2.009424 1.870991 2.243553 1.970184 1.655788 1.878534 1.948434 2.063096 1.807462 2.179118 1.806709 2.064754 1.980080 1.974742 1.816768 2.190224 2.260783 1.988789 2.091549 2.006891 2.203497 2.235969 2.173592 1.921205 2.511926 2.208005 2.077510 2.284007 2.056736 2.545438 2.179212 2.642772 2.617836 2.769541 2.994390 3.087430 2.951749 3.110848 2.853810 3.093255 2.978473 2.929514 2.962006 3.102979 2.845518 3.122145 3.034048 3.171390 3.145689 3.157236 3.210652 3.070976 3.043179 3.103315 3.033778 3.192387 3.136108 3.114250 3.147000 3.169219 3.167493 3.209960 3.239310 3.238827 3.118132 3.258387 3.334745 3.189831 3.186681 3.283354 3.231257 3.362269 3.289252 3.329947 3.162017 3.284802 3.220451 3.337139 3.374080 3.445982 3.346886 3.434753 3.449906 3.449335 3.446080 3.355517 3.411834 3.421584 3.224746 3.138728 3.402425 3.332532 3.359614 3.205019 3.017181 3.436993 3.311183 3.463613 3.438084 3.365294 3.356751 3.498114 3.446036 3.193717 3.358874 3.487425 3.442756 3.191409 3.543417 3.420036 3.723813 3.303104 3.667595 3.559782 3.381164 3.651642 3.319156 3.194141 5.085111 5.830779 5.825974 6.295334 6.329833 6.374425 6.373974 6.428427 6.457106 6.438647 6.504299 6.546066 6.389101 6.463842 6.536804 6.520113 6.580120 6.611514 6.540044 6.596493 6.655583 57.409083 57.412555 57.391608 57.409244 57.406860 57.402813 57.392414 57.380703 57.381215 57.383316 57.400320 57.392545 57.381860 57.397853 57.391177 105.848858 105.840078 135.441630 135.438718 135.440425 135.436904 135.436204 135.434448 135.433045 135.433048 135.429908 135.432174 135.430750 135.430723 135.428276 135.433464 135.429805 135.428537 135.425739 135.428174 135.425568</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.611041983694D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT41647.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T17:18:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">F F F 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 C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.096132 -0.091787 -0.093812 -0.106632 -0.093152 -0.090920 -0.116912 -0.098373 -0.119007 -0.110062 -0.106213 -0.138656 -0.122901 -0.095856 -0.102733 -0.103119 -0.100577 -0.098425 -0.091335 -0.218191 -0.230035 0.221337 0.160674 0.215227 0.166691 -0.028328 0.208926 0.322733 0.346244 0.362928 -0.554750 -0.371864 0.171844 0.340912 -0.759501 -0.651769 0.274028 0.282731 0.259361 0.260551 0.249133 0.239264 0.219540 0.233051 0.255866</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="138">-24.35980 -24.35962 -24.35951 -24.35946 -24.35901 -24.35819 -24.35695 -24.35683 -24.35670 -24.35391 -24.33965 -24.33925 -24.31802 -24.31673 -18.82179 -18.77222 -10.22174 -10.22111 -10.17992 -10.17530 -10.17348 -10.16699 -10.14914 -10.13206 -10.12514 -10.04068 -9.98653 -9.95662 -9.94224 -9.91906 -9.90092 -1.25916 -1.25090 -1.24079 -1.22795 -1.21952 -1.20835 -1.19926 -1.19250 -1.17578 -1.17473 -1.17375 -1.17231 -1.17149 -1.17062 -1.16949 -1.16542 -1.16213 -1.14681 -1.12214 -1.02225 -0.94337 -0.84182 -0.81438 -0.79393 -0.76889 -0.75069 -0.73276 -0.70943 -0.69990 -0.67068 -0.65166 -0.63786 -0.63308 -0.62127 -0.60499 -0.60351 -0.59295 -0.58707 -0.58404 -0.58132 -0.57359 -0.57035 -0.56630 -0.56346 -0.56202 -0.56022 -0.55288 -0.54410 -0.54138 -0.53556 -0.53191 -0.52943 -0.51406 -0.50942 -0.47447 -0.45893 -0.45754 -0.45305 -0.45168 -0.44875 -0.44666 -0.44373 -0.44294 -0.44083 -0.44068 -0.43715 -0.43639 -0.43318 -0.43081 -0.42981 -0.42551 -0.42066 -0.42018 -0.41751 -0.41596 -0.41539 -0.41417 -0.41012 -0.40924 -0.40840 -0.40656 -0.40366 -0.40197 -0.40037 -0.39829 -0.39744 -0.39515 -0.39399 -0.39258 -0.39237 -0.38964 -0.38533 -0.37877 -0.37785 -0.37714 -0.37102 -0.36789 -0.36257 -0.35965 -0.35585 -0.34828 -0.34213 -0.33563 -0.31444 -0.27441 -0.24804 -0.24249</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.12264 -0.10498 -0.09862 -0.09679 -0.07379 -0.06103 -0.05095 -0.04363 -0.02904 -0.01156 -0.00740 -0.00044 0.00883 0.01333 0.01426 0.01482 0.02248 0.03254 0.03316 0.04984 0.05105 0.06131 0.07579 0.08307 0.09169 0.09659 0.10293 0.10760 0.10928 0.11626 0.11923 0.12175 0.12870 0.13062 0.13494 0.15149 0.15335 0.16175 0.16383 0.17207 0.18139 0.18627 0.19634 0.19955 0.20213 0.21222 0.21759 0.22363 0.22929 0.23908 0.24239 0.24629 0.25028 0.26697 0.27038 0.27386 0.28090 0.28503 0.28999 0.29253 0.30087 0.30135 0.31024 0.31366 0.32275 0.32940 0.33325 0.33949 0.34415 0.35082 0.36379 0.37951 0.38474 0.39063 0.39683 0.40176 0.41316 0.42155 0.42561 0.43237 0.43791 0.44816 0.46095 0.47409 0.47689 0.50861 0.51748 0.52967 0.54212 0.54757 0.56757 0.58419 0.60693 0.63373 0.64477 0.66082 0.66438 0.68732 0.69607 0.70037 0.70998 0.72078 0.72607 0.73246 0.73833 0.74399 0.74866 0.76920 0.77421 0.78286 0.78437 0.79282 0.79601 0.80250 0.80819 0.81379 0.83240 0.83878 0.85213 0.85751 0.86822 0.87761 0.88187 0.89508 0.89694 0.90223 0.90996 0.91925 0.93010 0.93265 0.94043 0.95032 0.95961 0.96188 0.97182 0.98156 0.99288 1.00019 1.00612 1.01276 1.01694 1.02258 1.02981 1.03743 1.03887 1.04172 1.04943 1.05611 1.06512 1.07401 1.08365 1.08911 1.09242 1.10316 1.10944 1.12132 1.12842 1.13708 1.14782 1.15421 1.16463 1.17688 1.17907 1.18689 1.18987 1.19732 1.20331 1.21569 1.21971 1.23932 1.24493 1.27233 1.27855 1.29454 1.30360 1.31574 1.34875 1.35543 1.67178 1.75796 1.76592 1.79946 1.80395 1.83491 1.85655 1.88186 1.89821 1.91390 1.95597 1.98927 1.99198 2.02264 2.03300 2.06130 2.07192 2.09036 2.10118 2.12411 2.22222 22.11723 22.21403 22.29064 22.30659 22.32358 22.36528 22.40806 22.43269 22.44532 22.45491 22.51519 22.53478 22.60246 22.61884 22.67635 41.50408 41.54669 52.85437 52.87277 52.87495 52.89027 52.90757 52.91263 52.91835 52.93004 52.95217 52.95497 52.95914 52.96797 52.97576 52.98026 52.98533 52.99160 52.99703 53.00630 53.04644</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="378">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378</array>
                        <array dataType="xsd:string"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.68747308e-01 -9.29151931e-01 1.70673481e-01</array>
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                        x3="-2.44039611"
                        y3="-1.1717843"
                        z3="-0.98105594"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-5.4137789"
                        y3="0.89506911"
                        z3="1.12334575"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.98082886"
                        y3="1.88721269"
                        z3="2.56216051"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-4.29148667"
                        y3="-0.33776903"
                        z3="2.66852763"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.43296189"
                        y3="-2.84465824"
                        z3="0.05495856"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.36411201"
                        y3="-3.52685305"
                        z3="0.88262844"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.3492031"
                        y3="1.89756203"
                        z3="-0.96304695"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.12096316"
                        y3="1.32893038"
                        z3="-0.75881544"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.43014637"
                        y3="1.83691771"
                        z3="0.19617736"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.00890153"
                        y3="1.89702599"
                        z3="0.4118753"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.01221622"
                        y3="0.47393088"
                        z3="0.74814818"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.575303"
                        y3="1.68112086"
                        z3="0.32341523"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.15028876"
                        y3="0.22375837"
                        z3="0.18439059"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.51643885"
                        y3="-0.54694832"
                        z3="-0.35130772"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.18876451"
                        y3="0.74316566"
                        z3="1.79089649"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.77185076"
                        y3="-0.75690513"
                        z3="1.28628592"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.617237"
                        y3="-2.04447379"
                        z3="1.28746604"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.21980683"
                        y3="-3.55243942"
                        z3="-0.03813591"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.12796846"
                        y3="-4.29206509"
                        z3="-1.33648464"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.25032862"
                        y3="-4.1439708"
                        z3="-2.3418167"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.0160246"
                        y3="-5.05339183"
                        z3="-1.53651202"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.92161352"
                        y3="-0.25180219"
                        z3="2.25835733"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.70408368"
                        y3="-1.01885873"
                        z3="1.20862854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.69552846"
                        y3="-1.82998347"
                        z3="1.30989136"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.32197938"
                        y3="-2.6500778"
                        z3="2.16220404"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.38739464"
                        y3="-3.08500744"
                        z3="-2.62504272"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.21264894"
                        y3="-4.48101663"
                        z3="-1.91689601"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.03906654"
                        y3="-4.7311739"
                        z3="-3.25115518"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.87432288"
                        y3="-5.62010812"
                        z3="-2.46279677"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.23469794"
                        y3="-5.11325961"
                        z3="-0.77101176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 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 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">573.1289607999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084812</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H9F19O2)]</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="-1.87574"
                        y3="1.23283"
                        z3="-2.09587"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.22953"
                        y3="3.26286"
                        z3="-1.30307"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.77875"
                        y3="1.5812"
                        z3="-1.98215"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.02581"
                        y3="-0.07435"
                        z3="-0.58939"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.84608"
                        y3="2.53121"
                        z3="1.2846"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.53766"
                        y3="2.59719"
                        z3="-0.25897"/>
                  <atom elementType="F"
                        id="a7"
                        x3="0.56694"
                        y3="1.30093"
                        z3="1.62405"/>
                  <atom elementType="F"
                        id="a8"
                        x3="0.79725"
                        y3="3.28836"
                        z3="0.5131"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.96225"
                        y3="-0.17513"
                        z3="1.46894"/>
                  <atom elementType="F"
                        id="a10"
                        x3="3.08429"
                        y3="2.21473"
                        z3="1.54408"/>
                  <atom elementType="F"
                        id="a11"
                        x3="3.0688"
                        y3="2.48651"
                        z3="-0.7222"/>
                  <atom elementType="F"
                        id="a12"
                        x3="4.57207"
                        y3="0.39655"
                        z3="0.13961"/>
                  <atom elementType="F"
                        id="a13"
                        x3="2.77345"
                        y3="-0.24983"
                        z3="-1.11227"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.28756"
                        y3="-1.55465"
                        z3="0.24497"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-4.30388"
                        y3="0.08325"
                        z3="-1.32092"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-2.4404"
                        y3="-1.17178"
                        z3="-0.98106"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-5.41378"
                        y3="0.89507"
                        z3="1.12335"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-3.98083"
                        y3="1.88721"
                        z3="2.56216"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-4.29149"
                        y3="-0.33777"
                        z3="2.66853"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.43296"
                        y3="-2.84466"
                        z3="0.05496"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.36411"
                        y3="-3.52685"
                        z3="0.88263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.3492"
                        y3="1.89756"
                        z3="-0.96305"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.12096"
                        y3="1.32893"
                        z3="-0.75882"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.43015"
                        y3="1.83692"
                        z3="0.19618"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.0089"
                        y3="1.89703"
                        z3="0.41188"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.01222"
                        y3="0.47393"
                        z3="0.74815"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.5753"
                        y3="1.68112"
                        z3="0.32342"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.15029"
                        y3="0.22376"
                        z3="0.18439"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.51644"
                        y3="-0.54695"
                        z3="-0.35131"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.18877"
                        y3="0.74317"
                        z3="1.7909"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.77185"
                        y3="-0.75691"
                        z3="1.28629"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.61724"
                        y3="-2.04447"
                        z3="1.28747"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.21981"
                        y3="-3.55244"
                        z3="-0.03814"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.12797"
                        y3="-4.29207"
                        z3="-1.33649"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.25033"
                        y3="-4.14397"
                        z3="-2.34182"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.01602"
                        y3="-5.05339"
                        z3="-1.53651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.92161"
                        y3="-0.2518"
                        z3="2.25836"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.70408"
                        y3="-1.01886"
                        z3="1.20863"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.69553"
                        y3="-1.82998"
                        z3="1.30989"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.32198"
                        y3="-2.65008"
                        z3="2.1622"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3874"
                        y3="-3.08501"
                        z3="-2.62504"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.21265"
                        y3="-4.48102"
                        z3="-1.9169"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.03907"
                        y3="-4.73117"
                        z3="-3.25116"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.87432"
                        y3="-5.62011"
                        z3="-2.4628"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.2347"
                        y3="-5.11326"
                        z3="-0.77101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 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 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
               </bondArray>
               <formula concise="C 15 H 9 F 19 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">573.1289607999998</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/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/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-32363.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=000084812-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084812</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">19 19 19 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 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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 12.0000000 12.0000000 1.0078250 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="45">1 1 1 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 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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">0.000264 0.000065 0.084946 0.025244</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">-3.569763e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5131.4881849557</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">900</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">143</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">143</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-1.875738"
                                 y3="1.232829"
                                 z3="-2.095872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.229532"
                                 y3="3.262863"
                                 z3="-1.303072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.778753"
                                 y3="1.581204"
                                 z3="-1.982147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.025813"
                                 y3="-0.074351"
                                 z3="-0.589393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.846082"
                                 y3="2.53121"
                                 z3="1.284604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.537661"
                                 y3="2.597192"
                                 z3="-0.258965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="0.566944"
                                 y3="1.300927"
                                 z3="1.624053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="0.797246"
                                 y3="3.28836"
                                 z3="0.513101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.962247"
                                 y3="-0.175133"
                                 z3="1.468937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="3.084292"
                                 y3="2.214726"
                                 z3="1.544082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="3.068795"
                                 y3="2.486511"
                                 z3="-0.722202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="4.572072"
                                 y3="0.396549"
                                 z3="0.139607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="2.773454"
                                 y3="-0.249831"
                                 z3="-1.112267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.287555"
                                 y3="-1.554653"
                                 z3="0.244972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-4.303877"
                                 y3="0.083251"
                                 z3="-1.320918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-2.440396"
                                 y3="-1.171784"
                                 z3="-0.981056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-5.413779"
                                 y3="0.895069"
                                 z3="1.123346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-3.980829"
                                 y3="1.887213"
                                 z3="2.562161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-4.291487"
                                 y3="-0.337769"
                                 z3="2.668528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.432962"
                                 y3="-2.844658"
                                 z3="0.054959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.364112"
                                 y3="-3.526853"
                                 z3="0.882628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.349203"
                                 y3="1.897562"
                                 z3="-0.963047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.120963"
                                 y3="1.32893"
                                 z3="-0.758815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.430146"
                                 y3="1.836918"
                                 z3="0.196177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.008902"
                                 y3="1.897026"
                                 z3="0.411875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.012216"
                                 y3="0.473931"
                                 z3="0.748148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.575303"
                                 y3="1.681121"
                                 z3="0.323415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.150289"
                                 y3="0.223758"
                                 z3="0.184391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.516439"
                                 y3="-0.546948"
                                 z3="-0.351308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.188765"
                                 y3="0.743166"
                                 z3="1.790896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.771851"
                                 y3="-0.756905"
                                 z3="1.286286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.617237"
                                 y3="-2.044474"
                                 z3="1.287466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.219807"
                                 y3="-3.552439"
                                 z3="-0.038136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.127968"
                                 y3="-4.292065"
                                 z3="-1.336485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.250329"
                                 y3="-4.143971"
                                 z3="-2.341817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.016025"
                                 y3="-5.053392"
                                 z3="-1.536512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.921614"
                                 y3="-0.251802"
                                 z3="2.258357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.704084"
                                 y3="-1.018859"
                                 z3="1.208629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.695528"
                                 y3="-1.829983"
                                 z3="1.309891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.321979"
                                 y3="-2.650078"
                                 z3="2.162204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.387395"
                                 y3="-3.085007"
                                 z3="-2.625043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.212649"
                                 y3="-4.481017"
                                 z3="-1.916896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.039067"
                                 y3="-4.731174"
                                 z3="-3.251155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.874323"
                                 y3="-5.620108"
                                 z3="-2.462797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.234698"
                                 y3="-5.11326"
                                 z3="-0.771012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 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 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a43" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 F 19 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">573.1289607999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.273137 0.000000 2.679668 2.705980 0.000000 2.755739 3.636238 2.290752 0.000000 3.621366 2.758898 4.296968 3.715482 0.000000 2.828021 2.619301 4.757417 4.465946 2.290938 0.000000 4.450750 3.955323 3.623272 2.661495 2.729747 4.698281 0.000000 4.263425 2.721574 3.023406 3.621937 2.855814 4.457041 2.288481 0.000000 3.833758 4.476686 4.744237 2.863435 2.715100 3.626756 2.932511 4.530365 0.000000 6.230191 5.273894 4.260417 4.375601 4.947330 6.873683 2.679266 2.728771 5.584320 0.000000 5.282717 4.406330 2.766105 3.979371 5.308981 6.623602 3.629019 2.707189 6.098920 2.282575 0.000000 6.875390 6.629909 4.504944 4.628354 6.860065 8.412459 4.366066 4.769841 6.692628 2.737117 2.714866 0.000000 4.978026 5.329101 2.843978 2.802449 5.900787 6.975947 3.842003 4.366465 5.393983 3.636874 2.779738 2.284737 0.000000 4.366517 5.912394 6.360907 4.636011 4.871950 4.249013 5.798479 7.027223 2.967865 8.380933 8.448806 9.072557 7.307702 0.000000 2.796058 4.422878 5.339870 4.393880 4.338433 2.834560 5.820695 6.297444 3.651477 8.205879 7.777558 9.000764 7.088236 2.266055 0.000000 2.709948 4.608251 4.352476 2.727626 4.381619 3.991314 4.684548 5.710317 2.687825 6.954635 6.618256 7.272569 5.296362 2.249829 2.272263 0.000000 4.795329 5.385339 6.961488 5.784670 3.928285 2.885797 6.015353 6.684091 3.630129 8.610210 8.825690 10.046566 8.563851 2.835676 2.804524 4.188245 0.000000 5.153339 4.939846 6.587716 5.461978 2.569830 2.942655 4.680386 5.384409 3.085949 7.145606 7.800218 9.013488 7.980521 4.160515 4.293826 4.927959 2.260063 0.000000 5.567956 6.173631 7.142728 5.415027 4.015755 4.213367 5.232648 6.609832 2.625039 7.885539 8.581804 9.246477 8.013460 2.711908 4.011619 4.176312 2.273107 2.249081 0.000000 7.030951 7.802878 5.548232 4.438294 7.634153 8.848834 5.278446 6.691099 6.183363 5.285492 5.399811 3.436591 2.920701 7.829853 8.385962 6.194204 9.663945 9.145543 8.531257 0.000000 6.482489 7.589764 5.885731 3.984678 6.867828 7.926824 4.949005 6.848724 4.758408 6.030114 6.453059 5.122126 4.087141 6.019761 7.072098 4.847056 8.096366 7.791106 6.733906 2.330358 0.000000 1.415062 1.412085 2.380513 2.432843 2.387537 2.403032 3.274245 2.953062 3.253680 5.103153 4.463583 6.207285 4.650792 4.691589 3.485670 3.257593 4.677479 4.399165 5.180934 6.811321 6.339785 0.000000 2.404947 2.420775 1.411691 1.416670 3.080634 3.904340 2.424406 2.431973 3.400713 3.856072 3.167183 4.635609 3.106948 5.362618 4.631078 3.586575 5.862093 5.307095 5.830461 5.389843 5.274314 1.589478 0.000000 2.434293 2.392183 3.886839 3.209642 1.416985 1.418365 3.362836 3.552912 2.426355 5.689342 5.612820 7.149050 5.757083 3.867183 2.981240 3.230831 3.263248 2.829316 3.782377 7.504208 6.605880 1.586164 2.770960 0.000000 3.879575 3.133232 2.425707 2.419779 3.052012 4.648816 1.421280 1.410977 3.773453 2.385387 2.424208 3.875789 3.169487 6.324113 5.875200 4.822397 6.539185 5.433345 6.179071 5.337324 5.455845 2.729665 1.575336 3.446330 0.000000 3.155306 3.894048 4.801251 3.364409 2.424882 2.408030 3.776443 4.742179 1.429425 6.389936 6.571994 7.609056 6.120372 2.448434 2.470233 2.454690 2.466908 2.495240 2.446068 7.282435 5.930987 2.778583 3.580331 1.581522 4.278746 0.000000 5.085831 4.429914 2.924584 3.227197 4.603822 6.208597 2.422749 2.404305 5.034606 1.426125 1.409079 2.381386 2.414337 7.587833 7.251216 5.915906 8.067416 6.930896 7.531818 4.614144 5.376123 4.135647 2.705373 5.009489 1.583683 5.732196 0.000000 5.610595 5.534577 3.487224 3.232640 5.612355 7.110445 3.147474 3.877712 5.286511 2.411860 2.438976 1.432944 1.430948 7.647741 7.605938 5.878908 8.641502 7.698943 7.865512 3.084126 4.212487 4.935956 3.359741 5.808931 2.727107 6.193293 1.572846 0.000000 2.983791 4.544278 5.063333 3.581561 3.865405 3.145567 4.898031 5.836495 2.422200 7.401959 7.259803 8.158137 6.342720 1.402013 1.399054 1.394586 2.802484 3.824801 3.124718 7.330668 5.849975 3.323667 4.112867 2.676301 5.199439 1.582794 6.521416 6.732475 0.000000 4.549377 4.967753 6.293997 4.908847 2.990250 2.839591 4.791211 5.742045 2.429879 7.424538 7.875728 8.921836 7.608344 2.771211 3.183100 3.795727 1.403338 1.395325 1.396141 8.600970 7.063459 4.120673 5.041617 2.613841 5.499894 1.595017 6.984689 7.530761 2.589489 0.000000 6.082608 6.234932 4.485738 3.394816 5.668951 7.310794 3.034860 4.567390 4.773207 2.999111 3.826480 2.426134 2.451567 7.180247 7.587444 5.699165 8.352252 7.363281 7.209508 2.512359 3.133254 5.393402 3.944661 5.914138 3.303927 5.938012 2.628635 1.522855 6.501414 7.138278 0.000000 7.236053 7.640019 5.647380 4.505809 7.126342 8.667703 4.539745 6.082032 5.887105 4.300078 4.986921 2.861448 3.113106 7.988270 8.606679 6.527074 9.498795 8.649487 8.207807 1.480988 2.727254 6.728297 5.271722 7.268216 4.806817 7.112164 3.986863 2.565091 7.471111 8.304098 1.540296 0.000000 6.626202 7.742502 5.675395 4.149047 7.435851 8.427050 5.389804 7.008857 5.582745 6.042428 6.136582 4.599918 3.516746 6.813007 7.577745 5.317340 8.910724 8.648656 7.749650 1.407610 1.257249 6.579955 5.362116 7.121947 5.600488 6.648606 5.258065 3.895508 6.483484 7.928895 3.142269 2.446219 0.000000 6.865186 8.267458 6.060738 4.771406 8.319872 8.984557 6.517909 7.915468 6.445881 7.179871 6.871069 5.489590 4.099583 7.152158 7.778963 5.543684 9.478137 9.523671 8.537329 2.394601 2.468499 7.109266 5.996445 7.790372 6.527934 7.313132 6.215652 4.873486 6.845130 8.662285 4.448693 3.762274 1.497061 0.000000 7.432835 8.718333 6.246253 5.479991 9.147807 9.790728 7.250903 8.331129 7.579213 7.453912 6.827840 5.340486 4.111390 8.379483 8.716517 6.562767 10.605001 10.616677 9.821900 2.732417 3.786251 7.717307 6.500113 8.630194 7.007172 8.372119 6.441337 5.046661 7.917692 9.813437 4.986410 4.208825 2.592071 1.514040 0.000000 6.942028 8.617257 6.653777 5.164146 8.583504 8.994421 7.111133 8.592648 6.457572 8.160473 7.856660 6.719874 5.132518 6.598698 7.398171 5.227070 9.154311 9.483653 8.251615 3.640449 2.881618 7.364708 6.491532 7.896498 7.218350 7.210943 7.158515 5.946840 6.500460 8.471220 5.432395 4.877986 2.438664 1.362368 2.543163 0.000000 6.646655 6.501435 5.092508 4.065321 5.605736 7.495059 2.890982 4.482366 4.947844 2.573016 4.050155 2.762874 3.373879 7.597582 8.070390 6.331770 8.490132 7.232662 7.225265 3.440834 3.878711 5.765162 4.409726 6.103824 3.418395 6.165854 2.756832 2.140043 6.953128 7.194857 1.105658 2.154111 4.081742 5.465939 6.034785 6.409958 0.000000 5.367024 5.766098 4.218722 2.634686 5.021199 6.534948 2.616691 4.456260 3.771156 3.531795 4.228258 3.372172 2.668617 6.092245 6.611267 4.689864 7.371185 6.526526 6.208225 2.766499 2.551841 4.748079 3.448075 5.125659 3.101690 4.968295 2.971955 2.164410 5.469000 6.178142 1.102169 2.172155 2.870439 4.167872 4.976230 4.928152 1.781203 0.000000 8.010092 8.238385 6.149377 5.338142 7.862144 9.478744 5.191002 6.482971 6.862200 4.360114 5.040613 2.518383 3.472477 9.050173 9.569269 7.523502 10.471810 9.521812 9.210811 2.049022 3.763011 7.456515 5.931688 8.090844 5.318669 8.064297 4.218571 2.805774 8.475976 9.261918 2.202859 1.099646 3.303517 4.433680 4.558301 5.659604 2.556758 3.101115 0.000000 7.760441 8.227227 6.445727 5.007032 7.370535 8.969424 4.846676 6.660245 5.876140 4.909673 5.896477 3.864656 4.096856 7.923430 8.817988 6.728328 9.484765 8.606857 7.972954 2.119118 2.497858 7.229673 5.883142 7.555484 5.393527 7.202848 4.764237 3.492872 7.583196 8.250045 2.157308 1.104129 2.621170 4.045072 4.745846 4.977333 2.433365 2.487522 1.812631 0.000000 6.828199 7.959841 5.384408 4.950571 8.614901 9.265102 6.726528 7.561523 7.338032 6.749863 5.896111 4.600867 3.271641 8.335696 8.419873 6.350296 10.361085 10.291782 9.722882 2.691144 4.073409 7.072735 5.799588 8.125787 6.300853 8.062225 5.662939 4.347075 7.698996 9.568366 4.593196 4.055029 2.876429 2.168762 1.104721 3.268461 5.664945 4.668998 4.332436 4.807408 0.000000 8.351558 9.484819 6.967526 6.221782 9.804547 10.626245 7.698075 8.827972 8.254323 7.621321 7.161155 5.305567 4.541106 9.246121 9.680855 7.489314 11.437372 11.302627 10.512514 2.678394 4.106328 8.516472 7.199898 9.407875 7.507769 9.157109 6.758094 5.261076 8.812875 10.565205 5.119110 4.069299 2.891957 2.172205 1.104635 3.269665 6.081593 5.296069 4.203963 4.559023 1.769565 0.000000 7.814046 9.269336 6.823893 6.152290 9.857992 10.291331 8.140349 9.138288 8.249238 8.440490 7.647971 6.335686 4.972708 8.717372 8.990180 6.917161 11.056287 11.263953 10.396234 3.826811 4.619959 8.272393 7.173001 9.216085 7.840433 8.927798 7.355961 6.030481 8.300091 10.374596 6.037764 5.305819 3.519104 2.165382 1.102876 2.671427 7.101640 5.954254 5.653664 5.806501 1.795331 1.794469 0.000000 7.393255 9.202084 7.217967 5.914815 9.374839 9.583658 8.043479 9.392695 7.290570 9.073239 8.576867 7.526355 5.854102 7.106681 7.787551 5.741995 9.739003 10.255856 8.995510 4.537494 3.976616 7.981772 7.194459 8.578863 8.049171 7.909024 7.997766 6.807231 7.033785 9.177147 6.427051 5.862867 3.458983 2.145671 2.799825 1.095103 7.436357 5.944692 6.572658 6.016871 3.573317 3.569308 2.469378 0.000000 6.817774 8.519771 6.824858 5.046506 8.184933 8.599067 6.854817 8.517783 5.850559 8.196293 8.111166 7.071070 5.496788 5.843516 6.921328 4.768174 8.461318 8.825380 7.424426 4.007203 2.554758 7.190080 6.443205 7.506119 7.151414 6.638298 7.269100 6.156072 5.924389 7.773553 5.444947 5.009626 2.629435 2.139765 3.535672 1.095466 6.326956 4.779351 5.916846 4.919586 4.182193 4.187705 3.763188 1.878337 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H9F19O2</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="-1.633641"
                                 y3="-0.178016"
                                 z3="2.427307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.874164"
                                 y3="-2.369386"
                                 z3="1.873052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.676068"
                                 y3="-1.508074"
                                 z3="2.150155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.407059"
                                 y3="0.163545"
                                 z3="0.607148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.503178"
                                 y3="-1.717795"
                                 z3="-0.732958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.894552"
                                 y3="-0.990974"
                                 z3="0.935636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="0.128605"
                                 y3="-1.524654"
                                 z3="-1.43148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-0.240869"
                                 y3="-3.333302"
                                 z3="-0.078916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.650634"
                                 y3="0.801445"
                                 z3="-1.279184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="2.130709"
                                 y3="-3.305114"
                                 z3="-1.428367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="2.302827"
                                 y3="-3.326961"
                                 z3="0.847605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="4.341279"
                                 y3="-2.051041"
                                 z3="-0.412253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="3.073127"
                                 y3="-0.656265"
                                 z3="0.878644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-3.142237"
                                 y3="3.067004"
                                 z3="-0.074782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-3.555193"
                                 y3="1.717849"
                                 z3="1.698423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-1.421797"
                                 y3="2.140342"
                                 z3="1.040168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-5.18222"
                                 y3="1.146806"
                                 z3="-0.513375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-4.40075"
                                 y3="-0.447478"
                                 z3="-1.911748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-3.892782"
                                 y3="1.709002"
                                 z3="-2.298957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.477581"
                                 y3="1.37202"
                                 z3="-0.684706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.711322"
                                 y3="2.696982"
                                 z3="-1.429939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.531528"
                                 y3="-1.0998"
                                 z3="1.358527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.006526"
                                 y3="-1.148588"
                                 z3="0.960468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.65325"
                                 y3="-0.751513"
                                 z3="0.292528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.472612"
                                 y3="-2.120909"
                                 z3="-0.188026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.764995"
                                 y3="0.668934"
                                 z3="-0.393805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.008219"
                                 y3="-2.502117"
                                 z3="-0.256179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.085854"
                                 y3="-1.361752"
                                 z3="-0.366242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.721352"
                                 y3="1.907211"
                                 z3="0.591082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.080139"
                                 y3="0.760651"
                                 z3="-1.291615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.95404"
                                 y3="-0.424189"
                                 z3="-1.559007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.201989"
                                 y3="0.444294"
                                 z3="-1.805732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.626418"
                                 y3="2.489387"
                                 z3="-0.593172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.973633"
                                 y3="3.333037"
                                 z3="0.593794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.082465"
                                 y3="2.873476"
                                 z3="1.516623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.248809"
                                 y3="4.472205"
                                 z3="0.775376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.786533"
                                 y3="-1.041448"
                                 z3="-2.460901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.073223"
                                 y3="0.226211"
                                 z3="-1.432837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.11671"
                                 y3="-0.160899"
                                 z3="-1.884775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.03932"
                                 y3="1.027327"
                                 z3="-2.729156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.860007"
                                 y3="1.874034"
                                 z3="1.931395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.039808"
                                 y3="2.780517"
                                 z3="0.973419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.215125"
                                 y3="3.583337"
                                 z3="2.35019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.440376"
                                 y3="5.138706"
                                 z3="1.62292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.45294"
                                 y3="4.745844"
                                 z3="0.074119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 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 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a43" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 F 19 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">573.1289607999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9F19O2/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,35,31,32,34,33,28,26,27,24,25,22,23,29,30,12,13,9,10,11,5,6,7,8,1,2,3,4,14,15,16,17,18,19,21,20/E:(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32,33,34)/CRV:1.3,5.3,6.3,35.1/rA:45FFFFFFFFFFFFFFFFFFFOO1CCCCCCCCCCCC3C3CC3HHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s1s2;s3s4s22;s5s6s22;s7s8s23;s9s24;s10s11s25;s12s13s27;s14s15s16s26;s17s18s19s26;s28;s20s31;s20s21;s33;s34;s34;s31;s31;s32;s32;s35;s35;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1506444 0.0809681 0.0654537</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= 27495 NPrTT= 146853 LenC2= 20729 LenP2D= 61284.</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= 378 RedAO= T EigKep= 1.63D-03 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 358 358 358 359 359 MxSgAt= 45 MxSgA2= 45.</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">-2621.08969523669</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2611.35940545187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.730289784822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2620.69170899146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.332303539588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.72848474226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.036775750799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.73558644705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007101704792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.81574811770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080161670649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82069612727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004948009569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82175498638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001058859111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82189527325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140286875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82191528644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020013190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227109244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355805995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227472662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003634178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227375941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000967207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227502936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001269945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227514165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227514758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227514773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2621.82227514786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</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">-2621.82227515</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.611041235299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.646993966292e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.105587967519e+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=      452440 IEndB=      452440 NGot=   939524096 MDV=   939231559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939231559 LenY=   939088234</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523264 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= 620000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 3.36D-14 1.00D-09 XBig12= 2.27D+02 6.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 3.36D-14 1.00D-09 XBig12= 1.12D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 3.36D-14 1.00D-09 XBig12= 6.19D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 3.36D-14 1.00D-09 XBig12= 1.16D-03 2.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 3.36D-14 1.00D-09 XBig12= 2.95D-07 4.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.36D-14 1.00D-09 XBig12= 4.37D-11 4.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.36D-14 1.00D-09 XBig12= 1.46D-14 8.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 692 with 138 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 176.64 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">175.780 -12.100 193.057 2.920 12.733 161.097</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">283.805 -38.868 331.743 5.041 19.429 295.868</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">PT10467.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T18:02:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-24.36232 -24.36152 -24.36121 -24.36109 -24.36051 -24.35977 -24.35962 -24.35953 -24.35946 -24.35901 -24.35818 -24.35695 -24.35684 -24.35675 -24.35391 -24.33965 -24.33923 -24.31805 -24.31673 -18.82180 -18.77222 -10.22174 -10.22110 -10.17992 -10.17531 -10.17350 -10.16701 -10.14915 -10.13205 -10.12516 -10.04069 -9.98654 -9.95663 -9.94224 -9.91905 -9.90091 -1.25916 -1.25090 -1.24079 -1.22795 -1.21952 -1.20836 -1.19926 -1.19248 -1.17578 -1.17474 -1.17375 -1.17231 -1.17149 -1.17063 -1.16949 -1.16543 -1.16214 -1.14680 -1.12214 -1.02226 -0.94337 -0.84182 -0.81439 -0.79394 -0.76889 -0.75069 -0.73276 -0.70943 -0.69991 -0.67068 -0.65166 -0.63786 -0.63308 -0.62127 -0.60499 -0.60351 -0.59294 -0.58708 -0.58404 -0.58133 -0.57359 -0.57035 -0.56630 -0.56346 -0.56202 -0.56022 -0.55288 -0.54410 -0.54138 -0.53556 -0.53191 -0.52943 -0.51406 -0.50942 -0.47448 -0.45894 -0.45754 -0.45305 -0.45168 -0.44875 -0.44667 -0.44374 -0.44294 -0.44083 -0.44069 -0.43715 -0.43640 -0.43318 -0.43081 -0.42981 -0.42552 -0.42067 -0.42018 -0.41751 -0.41596 -0.41539 -0.41418 -0.41012 -0.40924 -0.40840 -0.40656 -0.40366 -0.40197 -0.40037 -0.39829 -0.39744 -0.39515 -0.39399 -0.39259 -0.39237 -0.38964 -0.38533 -0.37877 -0.37785 -0.37714 -0.37102 -0.36789 -0.36258 -0.35965 -0.35585 -0.34828 -0.34213 -0.33563 -0.31444 -0.27441 -0.24804 -0.24249</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.12263 -0.10502 -0.09862 -0.09680 -0.07382 -0.06104 -0.05097 -0.04364 -0.02905 -0.01156 -0.00740 -0.00045 0.00882 0.01333 0.01425 0.01483 0.02247 0.03254 0.03314 0.04984 0.05104 0.06130 0.07578 0.08306 0.09168 0.09653 0.10293 0.10759 0.10929 0.11626 0.11923 0.12174 0.12870 0.13063 0.13493 0.15145 0.15333 0.16174 0.16381 0.17206 0.18138 0.18626 0.19636 0.19953 0.20212 0.21215 0.21760 0.22359 0.22925 0.23909 0.24237 0.24629 0.25021 0.26701 0.27033 0.27382 0.28089 0.28507 0.28995 0.29249 0.30090 0.30127 0.31022 0.31359 0.32274 0.32932 0.33320 0.33953 0.34413 0.35063 0.36383 0.37951 0.38473 0.39066 0.39686 0.40167 0.41310 0.42155 0.42556 0.43234 0.43788 0.44814 0.46092 0.47405 0.47686 0.50859 0.51746 0.52961 0.54211 0.54757 0.56757 0.58420 0.60693 0.63372 0.64476 0.66081 0.66435 0.68730 0.69607 0.70037 0.70997 0.72075 0.72606 0.73244 0.73833 0.74397 0.74865 0.76917 0.77420 0.78285 0.78433 0.79280 0.79600 0.80251 0.80818 0.81379 0.83241 0.83877 0.85213 0.85751 0.86817 0.87761 0.88186 0.89504 0.89691 0.90224 0.90993 0.91924 0.93010 0.93263 0.94042 0.95030 0.95960 0.96188 0.97181 0.98156 0.99287 1.00018 1.00609 1.01276 1.01691 1.02256 1.02977 1.03742 1.03884 1.04168 1.04939 1.05609 1.06512 1.07400 1.08366 1.08911 1.09241 1.10315 1.10943 1.12131 1.12839 1.13707 1.14781 1.15423 1.16460 1.17687 1.17905 1.18687 1.18987 1.19730 1.20329 1.21567 1.21966 1.23932 1.24493 1.27234 1.27854 1.29452 1.30361 1.31576 1.34876 1.35545 1.67175 1.75795 1.76590 1.79946 1.80394 1.83495 1.85657 1.88187 1.89821 1.91390 1.95597 1.98926 1.99197 2.02256 2.03298 2.06129 2.07190 2.09035 2.10118 2.12408 2.22228 22.11722 22.21402 22.29064 22.30660 22.32358 22.36527 22.40805 22.43268 22.44531 22.45491 22.51519 22.53478 22.60245 22.61884 22.67636 41.50408 41.54669 52.85437 52.87278 52.87494 52.89028 52.90758 52.91262 52.91835 52.93004 52.95216 52.95497 52.95915 52.96797 52.97576 52.98026 52.98532 52.99160 52.99702 53.00629 53.04644</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">F F F 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 C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.120153 -0.108954 -0.112080 -0.128109 -0.115686 -0.114701 -0.135588 -0.117569 -0.126560 -0.139290 -0.119576 -0.166388 -0.154597 -0.119422 -0.118755 -0.116980 -0.122530 -0.112330 -0.112552 -0.257958 -0.253726 0.259450 0.201929 0.254806 0.200837 0.005049 0.247641 0.344840 0.384955 0.409704 -0.532019 -0.334952 0.183469 0.345534 -0.753018 -0.624260 0.269526 0.305358 0.258565 0.250018 0.251460 0.240977 0.215877 0.232847 0.254911</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">F F F 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.120153 -0.108954 -0.112080 -0.128109 -0.115686 -0.114701 -0.135588 -0.117569 -0.126560 -0.139290 -0.119576 -0.166388 -0.154597 -0.119422 -0.118755 -0.116980 -0.122530 -0.112330 -0.112552 -0.257958 -0.253726 0.259450 0.201929 0.254806 0.200837 0.005049 0.247641 0.344840 0.384955 0.409704 0.042866 0.173631 0.183469 0.345534 -0.044704 -0.136502</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.56375754e-01 7.00683304e-01 -3.26496742e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75779962e+02 -1.21001609e+01 1.93057268e+02 2.91950981e+00 1.27326691e+01 1.61096613e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.3880 -0.2769 -0.0010 -0.0009 -0.0003 5.6959 7.2794 15.9584 24.0593</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">5.5154 15.7508 23.8681 30.0638 35.3084 40.7413 51.6386 63.3475 71.2811 72.4114 79.6829 92.5241 97.9637 105.8998 120.7082 127.4133 137.0131 149.9201 161.5030 171.8645 178.5032 181.6699 184.1700 199.6975 217.4205 224.7013 232.6014 237.4423 244.0278 251.2239 257.6845 264.2525 268.9540 279.0566 285.7768 288.0451 292.4981 295.8930 301.1685 313.9504 318.6173 327.9831 334.2384 338.8672 357.1814 365.7685 380.6033 390.1096 408.5167 422.7102 450.7164 452.9449 462.1585 465.2701 473.8296 483.7018 489.7228 506.1447 528.7427 545.4099 563.2059 572.8679 578.5535 582.7757 610.6759 632.2224 633.0828 656.6318 669.0850 754.6693 763.4113 785.0825 804.8226 829.8006 887.4981 890.6414 902.2515 937.0364 942.4142 961.7917 984.8730 992.0166 999.4599 1005.6267 1014.1185 1015.6082 1017.8229 1027.9405 1036.3046 1038.1753 1043.5576 1048.1831 1055.4590 1057.5621 1069.0201 1092.5074 1104.3933 1106.4088 1109.9525 1110.5585 1132.7444 1140.4481 1154.1087 1156.0786 1163.6145 1175.4278 1180.4841 1250.2077 1278.1598 1293.3420 1365.9775 1378.5025 1399.9558 1416.4505 1447.1925 1449.5025 1457.7118 1474.8239 1608.7665 1652.3196 2991.5079 3027.4402 3040.6009 3075.5825 3097.1012 3100.5111 3106.2339 3131.1033 3218.2717</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">6.3062 8.1870 6.9571 6.9615 4.5053 13.1588 10.4017 13.9523 7.1405 15.8682 18.3608 17.9537 14.0797 14.9847 7.7616 18.2745 8.0407 14.6192 7.0076 15.7354 7.5973 1.3681 5.4725 8.3478 16.3953 3.8309 17.8040 16.9679 14.6393 17.2985 17.7610 14.7578 16.5566 16.8957 16.8054 16.8077 17.0497 14.7732 18.2873 18.7008 14.7150 15.2436 7.7632 4.8879 4.0287 3.2945 3.4910 9.4888 8.1727 10.2089 8.6146 6.9546 10.3723 14.4317 17.3449 4.1602 17.2748 8.9379 15.7444 16.4592 16.8131 6.9805 13.7199 5.3115 15.7860 1.8377 5.7866 15.9949 3.5244 11.9152 6.2062 2.2233 11.5712 3.2018 11.5235 11.6902 3.9553 6.7902 2.0168 2.4172 12.9609 1.3199 10.6872 10.3728 1.3977 12.9438 10.8562 12.7884 9.7504 9.7082 11.2420 6.7666 1.5641 7.2656 12.1159 10.6799 5.0621 7.7043 3.9913 11.7287 12.6132 9.2324 8.8221 12.1168 11.9428 6.8499 6.4607 1.2271 1.2834 3.1582 1.4390 1.2835 1.1614 1.2561 1.1062 1.0880 1.0443 1.0615 10.0191 5.1083 1.0363 1.0624 1.0624 1.0972 1.0996 1.1008 1.0620 1.1036 1.1157</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0001 0.0012 0.0023 0.0037 0.0033 0.0129 0.0163 0.0330 0.0214 0.0490 0.0687 0.0906 0.0796 0.0990 0.0666 0.1748 0.0889 0.1936 0.1077 0.2738 0.1426 0.0266 0.1094 0.1961 0.4566 0.1140 0.5675 0.5636 0.5136 0.6433 0.6949 0.6072 0.7056 0.7752 0.8086 0.8216 0.8594 0.7621 0.9773 1.0860 0.8801 0.9661 0.5110 0.3307 0.3028 0.2597 0.2980 0.8508 0.8036 1.0748 1.0311 0.8406 1.3053 1.8407 2.2944 0.5735 2.4410 1.3491 2.5934 2.8847 3.1422 1.3497 2.7057 1.0629 3.4685 0.4328 1.3664 4.0633 0.9296 3.9982 2.1310 0.8074 4.4160 1.2990 5.3477 5.4636 1.8971 3.5127 1.0553 1.3174 7.4071 0.7653 6.2899 6.1805 0.8469 7.8662 6.6263 7.9616 6.1695 6.1650 7.2132 4.3802 1.0266 4.7878 8.1579 7.5104 3.6377 5.5567 2.8972 8.5228 9.5354 7.0748 6.9234 9.5414 9.5274 5.5760 5.3046 1.1300 1.2354 3.1126 1.5819 1.4370 1.3411 1.4848 1.3650 1.3468 1.3074 1.3604 15.2780 8.2170 5.4642 5.7368 5.7873 6.1148 6.2143 6.2347 6.0370 6.3749 6.8086</array>
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</module>
