<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="59">1 1 1 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.485778"
                        y3="0.453215"
                        z3="-2.331625"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.588865"
                        y3="0.889506"
                        z3="-2.49007"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.851407"
                        y3="-0.297099"
                        z3="-0.85124"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.23744"
                        y3="3.606132"
                        z3="0.652203"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.023418"
                        y3="1.615371"
                        z3="0.825212"/>
                  <atom elementType="F"
                        id="a6"
                        x3="5.567702"
                        y3="2.843559"
                        z3="-0.85879"/>
                  <atom elementType="O"
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                        x3="-3.283723"
                        y3="1.040531"
                        z3="-1.480537"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.500792"
                        y3="0.971267"
                        z3="0.735405"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.347846"
                        y3="1.773459"
                        z3="0.120968"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.837009"
                        y3="2.954295"
                        z3="-1.043493"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.92027"
                        y3="-4.068106"
                        z3="1.213126"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.85685"
                        y3="-1.034858"
                        z3="-0.735914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.035124"
                        y3="4.030127"
                        z3="0.749161"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66405"
                        y3="3.517497"
                        z3="0.427309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8887"
                        y3="3.026154"
                        z3="-0.363193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.330356"
                        y3="5.43605"
                        z3="0.27847"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.725483"
                        y3="3.702674"
                        z3="2.05083"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.939776"
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                        z3="1.304453"/>
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                        id="a19"
                        x3="-3.2634"
                        y3="1.605957"
                        z3="-0.257544"/>
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                        id="a20"
                        x3="0.290473"
                        y3="2.088983"
                        z3="1.122472"/>
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                        x3="-3.458409"
                        y3="-0.364529"
                        z3="-1.535316"/>
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                        x3="1.126548"
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                        z3="-0.048349"/>
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                        x3="-2.345777"
                        y3="-1.129502"
                        z3="-0.84363"/>
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                        id="a24"
                        x3="-4.796137"
                        y3="-0.731527"
                        z3="-1.055672"/>
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                        id="a25"
                        x3="-2.60868"
                        y3="-2.28335"
                        z3="-0.122418"/>
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                        id="a26"
                        x3="3.349355"
                        y3="2.030149"
                        z3="-0.828838"/>
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                        id="a27"
                        x3="-1.0367"
                        y3="-0.678391"
                        z3="-0.982812"/>
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                        x3="-1.565636"
                        y3="-2.978073"
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                        id="a29"
                        x3="-0.009799"
                        y3="-1.374035"
                        z3="-0.365129"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.582744"
                        y3="0.748913"
                        z3="-1.630535"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.568487"
                        y3="2.518454"
                        z3="-0.042419"/>
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                        id="a32"
                        x3="-0.259364"
                        y3="-2.521786"
                        z3="0.372271"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.054118"
                        y3="-5.116307"
                        z3="1.379567"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.378955"
                        y3="-5.688788"
                        z3="0.308164"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.929096"
                        y3="-5.638157"
                        z3="2.65858"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.434068"
                        y3="-6.79008"
                        z3="0.532915"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.121562"
                        y3="-6.747769"
                        z3="2.866361"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.56657"
                        y3="-7.324593"
                        z3="1.808084"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.040879"
                        y3="4.177629"
                        z3="-0.161215"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.941515"
                        y3="3.416168"
                        z3="-1.372834"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.834476"
                        y3="5.665838"
                        z3="-0.665658"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.992312"
                        y3="6.16482"
                        z3="1.017251"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.40286"
                        y3="5.578473"
                        z3="0.13471"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.468026"
                        y3="4.461208"
                        z3="2.792107"/>
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                        id="a45"
                        x3="-3.474499"
                        y3="2.734376"
                        z3="2.472341"/>
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                        id="a46"
                        x3="-4.808228"
                        y3="3.728881"
                        z3="1.918786"/>
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                        id="a47"
                        x3="-1.435045"
                        y3="2.282454"
                        z3="2.218754"/>
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                        id="a48"
                        x3="0.707282"
                        y3="1.443079"
                        z3="1.884035"/>
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                        x3="-3.44146"
                        y3="-0.5961"
                        z3="-2.603874"/>
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                        x3="-3.618426"
                        y3="-2.657577"
                        z3="-0.002021"/>
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                        id="a51"
                        x3="3.064939"
                        y3="2.821696"
                        z3="-1.532048"/>
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                        id="a52"
                        x3="-0.809119"
                        y3="0.212765"
                        z3="-1.553806"/>
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                        id="a53"
                        x3="1.007521"
                        y3="-1.017882"
                        z3="-0.449838"/>
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                        id="a54"
                        x3="0.557731"
                        y3="-3.040387"
                        z3="0.85665"/>
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                        id="a55"
                        x3="-0.486892"
                        y3="-5.288462"
                        z3="-0.692426"/>
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                        id="a56"
                        x3="-1.466848"
                        y3="-5.183749"
                        z3="3.481576"/>
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                        id="a57"
                        x3="0.961567"
                        y3="-7.236518"
                        z3="-0.300405"/>
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                        id="a58"
                        x3="-0.028097"
                        y3="-7.157157"
                        z3="3.864062"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.19928"
                        y3="-8.186536"
                        z3="1.973871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
               </bondArray>
               <formula concise="C26H21F6NO5">
                  <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:2.4858,.4532,-2.3316;4.5889,.8895,-2.4901;3.8514,-.2971,-.8512;4.2374,3.6061,.6522;5.0234,1.6154,.8252;5.5677,2.8436,-.8588;-3.2837,1.0405,-1.4805;-3.5008,.9713,.7354;2.3478,1.7735,.121;.837,2.9543,-1.0435;-1.9203,-4.0681,1.2131;-5.8568,-1.0349,-.7359;-3.0351,4.0301,.7492;-1.6641,3.5175,.4273;-2.8887,3.0262,-.3632;-3.3304,5.436,.2785;-3.7255,3.7027,2.0508;-.9398,2.5878,1.3045;-3.2634,1.606,-.2575;.2905,2.089,1.1225;-3.4584,-.3645,-1.5353;1.1265,2.3448,-.0483;-2.3458,-1.1295,-.8436;-4.7961,-.7315,-1.0557;-2.6087,-2.2833,-.1224;3.3494,2.0301,-.8288;-1.0367,-.6784,-.9828;-1.5656,-2.9781,.478;-.0098,-1.374,-.3651;3.5827,.7489,-1.6305;4.5685,2.5185,-.0424;-.2594,-2.5218,.3723;-1.0541,-5.1163,1.3796;-.379,-5.6888,.3082;-.9291,-5.6382,2.6586;.4341,-6.7901,.5329;-.1216,-6.7478,2.8664;.5666,-7.3246,1.8081;-1.0409,4.1776,-.1612;-2.9415,3.4162,-1.3728;-2.8345,5.6658,-.6657;-2.9923,6.1648,1.0173;-4.4029,5.5785,.1347;-3.468,4.4612,2.7921;-3.4745,2.7344,2.4723;-4.8082,3.7289,1.9188;-1.435,2.2825,2.2188;.7073,1.4431,1.884;-3.4415,-.5961,-2.6039;-3.6184,-2.6576,-.002;3.0649,2.8217,-1.532;-.8091,.2128,-1.5538;1.0075,-1.0179,-.4498;.5577,-3.0404,.8567;-.4869,-5.2885,-.6924;-1.4668,-5.1837,3.4816;.9616,-7.2365,-.3004;-.0281,-7.1572,3.8641;1.1993,-8.1865,1.9739;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2093</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">278</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1472</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4352.2748557601 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.934e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.571 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.487 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.066 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.48577806"
                                 y3="0.45321474"
                                 z3="-2.33162518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.58886465"
                                 y3="0.88950564"
                                 z3="-2.49006997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.85140672"
                                 y3="-0.29709946"
                                 z3="-0.85124031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.23743958"
                                 y3="3.60613162"
                                 z3="0.65220344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.02341753"
                                 y3="1.6153713"
                                 z3="0.82521233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="5.56770189"
                                 y3="2.84355936"
                                 z3="-0.85878973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.28372348"
                                 y3="1.04053054"
                                 z3="-1.48053742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.50079202"
                                 y3="0.97126685"
                                 z3="0.73540468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.34784611"
                                 y3="1.7734594"
                                 z3="0.12096841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.83700869"
                                 y3="2.95429508"
                                 z3="-1.0434929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.92027008"
                                 y3="-4.06810588"
                                 z3="1.21312636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.8568498"
                                 y3="-1.03485777"
                                 z3="-0.73591412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0351239"
                                 y3="4.03012674"
                                 z3="0.74916119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.66404975"
                                 y3="3.51749714"
                                 z3="0.4273086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.88870034"
                                 y3="3.02615414"
                                 z3="-0.36319305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.33035593"
                                 y3="5.43604968"
                                 z3="0.27847002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7254826"
                                 y3="3.7026737"
                                 z3="2.0508302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.93977591"
                                 y3="2.58777023"
                                 z3="1.30445324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.26339966"
                                 y3="1.60595742"
                                 z3="-0.25754396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.29047346"
                                 y3="2.08898253"
                                 z3="1.12247169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.45840922"
                                 y3="-0.36452927"
                                 z3="-1.53531614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.12654839"
                                 y3="2.34483546"
                                 z3="-0.04834901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.34577669"
                                 y3="-1.12950181"
                                 z3="-0.84362985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.79613688"
                                 y3="-0.73152673"
                                 z3="-1.05567192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.60868043"
                                 y3="-2.28335014"
                                 z3="-0.12241779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.34935513"
                                 y3="2.03014938"
                                 z3="-0.82883756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.03670033"
                                 y3="-0.6783906"
                                 z3="-0.98281151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.56563627"
                                 y3="-2.97807337"
                                 z3="0.47803881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.00979938"
                                 y3="-1.37403529"
                                 z3="-0.36512875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.58274363"
                                 y3="0.74891298"
                                 z3="-1.63053495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.56848664"
                                 y3="2.51845428"
                                 z3="-0.04241922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.25936434"
                                 y3="-2.5217856"
                                 z3="0.37227122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.05411762"
                                 y3="-5.11630653"
                                 z3="1.37956663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.37895457"
                                 y3="-5.68878762"
                                 z3="0.30816394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.92909557"
                                 y3="-5.63815688"
                                 z3="2.65857955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.43406758"
                                 y3="-6.7900803"
                                 z3="0.53291523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.12156155"
                                 y3="-6.74776914"
                                 z3="2.86636143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.56656979"
                                 y3="-7.32459302"
                                 z3="1.80808415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.04087868"
                                 y3="4.17762895"
                                 z3="-0.16121461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.94151519"
                                 y3="3.41616762"
                                 z3="-1.37283408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.83447625"
                                 y3="5.66583827"
                                 z3="-0.66565804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.99231244"
                                 y3="6.16481953"
                                 z3="1.01725135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.40285959"
                                 y3="5.57847317"
                                 z3="0.13471047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4680264"
                                 y3="4.46120758"
                                 z3="2.7921071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.47449863"
                                 y3="2.73437555"
                                 z3="2.47234058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.80822755"
                                 y3="3.72888146"
                                 z3="1.91878599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.43504527"
                                 y3="2.28245361"
                                 z3="2.2187545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.70728182"
                                 y3="1.44307904"
                                 z3="1.88403526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.44145993"
                                 y3="-0.59610021"
                                 z3="-2.60387401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.61842649"
                                 y3="-2.6575774"
                                 z3="-0.00202084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.06493923"
                                 y3="2.8216955"
                                 z3="-1.53204842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.80911887"
                                 y3="0.212765"
                                 z3="-1.55380577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.00752126"
                                 y3="-1.01788236"
                                 z3="-0.44983794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.55773075"
                                 y3="-3.04038695"
                                 z3="0.85664977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.48689238"
                                 y3="-5.28846217"
                                 z3="-0.69242567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.46684805"
                                 y3="-5.1837488"
                                 z3="3.48157641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.96156664"
                                 y3="-7.23651781"
                                 z3="-0.30040485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.02809707"
                                 y3="-7.1571567"
                                 z3="3.86406189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.19928006"
                                 y3="-8.18653577"
                                 z3="1.9738714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a37 a58" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H21F6NO5">
                           <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:2.4858,.4532,-2.3316;4.5889,.8895,-2.4901;3.8514,-.2971,-.8512;4.2374,3.6061,.6522;5.0234,1.6154,.8252;5.5677,2.8436,-.8588;-3.2837,1.0405,-1.4805;-3.5008,.9713,.7354;2.3478,1.7735,.121;.837,2.9543,-1.0435;-1.9203,-4.0681,1.2131;-5.8568,-1.0349,-.7359;-3.0351,4.0301,.7492;-1.664,3.5175,.4273;-2.8887,3.0262,-.3632;-3.3304,5.436,.2785;-3.7255,3.7027,2.0508;-.9398,2.5878,1.3045;-3.2634,1.606,-.2575;.2905,2.089,1.1225;-3.4584,-.3645,-1.5353;1.1265,2.3448,-.0483;-2.3458,-1.1295,-.8436;-4.7961,-.7315,-1.0557;-2.6087,-2.2834,-.1224;3.3494,2.0301,-.8288;-1.0367,-.6784,-.9828;-1.5656,-2.9781,.478;-.0098,-1.374,-.3651;3.5827,.7489,-1.6305;4.5685,2.5185,-.0424;-.2594,-2.5218,.3723;-1.0541,-5.1163,1.3796;-.379,-5.6888,.3082;-.9291,-5.6382,2.6586;.4341,-6.7901,.5329;-.1216,-6.7478,2.8664;.5666,-7.3246,1.8081;-1.0409,4.1776,-.1612;-2.9415,3.4162,-1.3728;-2.8345,5.6658,-.6657;-2.9923,6.1648,1.0173;-4.4029,5.5785,.1347;-3.468,4.4612,2.7921;-3.4745,2.7344,2.4723;-4.8082,3.7289,1.9188;-1.435,2.2825,2.2188;.7073,1.4431,1.884;-3.4415,-.5961,-2.6039;-3.6184,-2.6576,-.002;3.0649,2.8217,-1.532;-.8091,.2128,-1.5538;1.0075,-1.0179,-.4498;.5577,-3.0404,.8566;-.4869,-5.2885,-.6924;-1.4668,-5.1837,3.4816;.9616,-7.2365,-.3004;-.0281,-7.1572,3.8641;1.1993,-8.1865,1.9739;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        z3="-2.331625"/>
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                        y3="0.889506"
                        z3="-2.49007"/>
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                        x3="3.851407"
                        y3="-0.297099"
                        z3="-0.85124"/>
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                        x3="4.23744"
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                        z3="0.652203"/>
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                        id="a5"
                        x3="5.023418"
                        y3="1.615371"
                        z3="0.825212"/>
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                        id="a6"
                        x3="5.567702"
                        y3="2.843559"
                        z3="-0.85879"/>
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                        x3="-3.283723"
                        y3="1.040531"
                        z3="-1.480537"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.500792"
                        y3="0.971267"
                        z3="0.735405"/>
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                        x3="2.347846"
                        y3="1.773459"
                        z3="0.120968"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.837009"
                        y3="2.954295"
                        z3="-1.043493"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.92027"
                        y3="-4.068106"
                        z3="1.213126"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.85685"
                        y3="-1.034858"
                        z3="-0.735914"/>
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                        id="a13"
                        x3="-3.035124"
                        y3="4.030127"
                        z3="0.749161"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66405"
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                        z3="0.427309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8887"
                        y3="3.026154"
                        z3="-0.363193"/>
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                        x3="-3.330356"
                        y3="5.43605"
                        z3="0.27847"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.725483"
                        y3="3.702674"
                        z3="2.05083"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.939776"
                        y3="2.58777"
                        z3="1.304453"/>
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                        id="a19"
                        x3="-3.2634"
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                        z3="-0.257544"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.290473"
                        y3="2.088983"
                        z3="1.122472"/>
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                        id="a21"
                        x3="-3.458409"
                        y3="-0.364529"
                        z3="-1.535316"/>
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                        id="a22"
                        x3="1.126548"
                        y3="2.344835"
                        z3="-0.048349"/>
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                        id="a23"
                        x3="-2.345777"
                        y3="-1.129502"
                        z3="-0.84363"/>
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                        id="a24"
                        x3="-4.796137"
                        y3="-0.731527"
                        z3="-1.055672"/>
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                        id="a25"
                        x3="-2.60868"
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                        x3="3.349355"
                        y3="2.030149"
                        z3="-0.828838"/>
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                        id="a27"
                        x3="-1.0367"
                        y3="-0.678391"
                        z3="-0.982812"/>
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                        id="a28"
                        x3="-1.565636"
                        y3="-2.978073"
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                        id="a29"
                        x3="-0.009799"
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                        z3="-0.365129"/>
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                        x3="3.582744"
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                        y3="2.518454"
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                        x3="-1.054118"
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                        x3="-0.378955"
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                        id="a36"
                        x3="0.434068"
                        y3="-6.79008"
                        z3="0.532915"/>
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                        id="a37"
                        x3="-0.121562"
                        y3="-6.747769"
                        z3="2.866361"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.56657"
                        y3="-7.324593"
                        z3="1.808084"/>
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                        id="a39"
                        x3="-1.040879"
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                        z3="-0.161215"/>
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                        x3="-2.941515"
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                        z3="-1.372834"/>
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                        id="a41"
                        x3="-2.834476"
                        y3="5.665838"
                        z3="-0.665658"/>
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                        id="a42"
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                        z3="1.017251"/>
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                        x3="-4.40286"
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                        z3="0.13471"/>
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                        x3="-3.468026"
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                        z3="2.792107"/>
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                        x3="-4.808228"
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                        x3="-1.435045"
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                        z3="2.218754"/>
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                        id="a48"
                        x3="0.707282"
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                        z3="1.884035"/>
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                        id="a49"
                        x3="-3.44146"
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                        id="a50"
                        x3="-3.618426"
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                        z3="-0.002021"/>
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                        id="a51"
                        x3="3.064939"
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                        z3="-1.532048"/>
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                        id="a52"
                        x3="-0.809119"
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                        z3="-1.553806"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.007521"
                        y3="-1.017882"
                        z3="-0.449838"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.557731"
                        y3="-3.040387"
                        z3="0.85665"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.486892"
                        y3="-5.288462"
                        z3="-0.692426"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.466848"
                        y3="-5.183749"
                        z3="3.481576"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.961567"
                        y3="-7.236518"
                        z3="-0.300405"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.028097"
                        y3="-7.157157"
                        z3="3.864062"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.19928"
                        y3="-8.186536"
                        z3="1.973871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
               </bondArray>
               <formula concise="C26H21F6NO5">
                  <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:2.4858,.4532,-2.3316;4.5889,.8895,-2.4901;3.8514,-.2971,-.8512;4.2374,3.6061,.6522;5.0234,1.6154,.8252;5.5677,2.8436,-.8588;-3.2837,1.0405,-1.4805;-3.5008,.9713,.7354;2.3478,1.7735,.121;.837,2.9543,-1.0435;-1.9203,-4.0681,1.2131;-5.8568,-1.0349,-.7359;-3.0351,4.0301,.7492;-1.6641,3.5175,.4273;-2.8887,3.0262,-.3632;-3.3304,5.436,.2785;-3.7255,3.7027,2.0508;-.9398,2.5878,1.3045;-3.2634,1.606,-.2575;.2905,2.089,1.1225;-3.4584,-.3645,-1.5353;1.1265,2.3448,-.0483;-2.3458,-1.1295,-.8436;-4.7961,-.7315,-1.0557;-2.6087,-2.2833,-.1224;3.3494,2.0301,-.8288;-1.0367,-.6784,-.9828;-1.5656,-2.9781,.478;-.0098,-1.374,-.3651;3.5827,.7489,-1.6305;4.5685,2.5185,-.0424;-.2594,-2.5218,.3723;-1.0541,-5.1163,1.3796;-.379,-5.6888,.3082;-.9291,-5.6382,2.6586;.4341,-6.7901,.5329;-.1216,-6.7478,2.8664;.5666,-7.3246,1.8081;-1.0409,4.1776,-.1612;-2.9415,3.4162,-1.3728;-2.8345,5.6658,-.6657;-2.9923,6.1648,1.0173;-4.4029,5.5785,.1347;-3.468,4.4612,2.7921;-3.4745,2.7344,2.4723;-4.8082,3.7289,1.9188;-1.435,2.2825,2.2188;.7073,1.4431,1.884;-3.4415,-.5961,-2.6039;-3.6184,-2.6576,-.002;3.0649,2.8217,-1.532;-.8091,.2128,-1.5538;1.0075,-1.0179,-.4498;.5577,-3.0404,.8567;-.4869,-5.2885,-.6924;-1.4668,-5.1837,3.4816;.9616,-7.2365,-.3004;-.0281,-7.1572,3.8641;1.1993,-8.1865,1.9739;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3437</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3372.7528</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1899.3350</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2033.58700518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4352.27485576</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6385.86186094</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11451.16054574</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5065.29868480</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03974076</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4059.32876145</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2025.74175626</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00387278</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">139.000017348790</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">139.000017348790</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">278.000034697580</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.489497839788</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1472">0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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72.6220 72.7622 72.9704 73.1151 73.2349 73.5375 73.9965 74.0652 74.2068 74.3202 74.4668 74.7239 74.8010 74.8446 74.9329 74.9846 75.0111 75.2258 75.6177 75.6950 75.9209 75.9911 76.2768 76.4169 76.4640 76.5692 76.7035 76.9039 77.0051 77.0794 77.4370 77.5048 77.6219 77.6592 77.8921 78.0060 78.1109 78.2064 78.2699 78.4117 78.5416 78.6200 78.9514 79.0163 79.1942 79.2797 79.3501 79.4197 79.5769 79.6364 79.7518 79.8516 79.9464 80.1727 80.2611 80.4685 80.5425 80.6121 80.8666 81.0604 81.1370 81.2449 81.2710 81.3298 81.4699 81.6051 81.7428 81.8714 82.1065 82.1893 82.3806 82.3915 82.5504 82.6901 82.7134 82.8074 83.0171 83.0892 83.3185 83.3753 83.5124 83.5688 83.7275 83.9231 84.0110 84.0914 84.1531 84.3618 84.4477 84.5544 84.6911 84.8455 84.9040 85.0264 85.0942 85.2139 85.2661 85.2869 85.3926 85.4530 85.5792 85.6697 85.7777 85.8350 85.8775 85.9110 86.1125 86.2884 86.3439 86.3923 86.4680 86.5948 86.6413 86.6976 86.7637 86.8489 87.0127 87.0736 87.1778 87.3154 87.3657 87.4335 87.5456 87.6740 87.7670 87.8967 87.9824 88.0497 88.1431 88.2125 88.2668 88.4404 88.6166 88.6801 88.8953 88.9833 89.0459 89.1040 89.1808 89.3018 89.5387 89.6057 89.7103 89.7250 89.8522 89.9807 90.0511 90.1396 90.2269 90.2554 90.5447 90.6201 90.7434 90.9000 91.0717 91.2081 91.4566 91.5265 91.5712 91.6701 91.7771 91.9416 92.0048 92.1084 92.2198 92.3118 92.3682 92.4747 92.5857 92.6829 92.7678 92.8232 92.9741 93.0494 93.1036 93.1900 93.2191 93.3709 93.4487 93.5188 93.6041 93.7155 93.8183 93.9851 94.0608 94.3184 94.4040 94.4885 94.5841 94.7869 94.9098 95.0134 95.0674 95.3165 95.4076 95.4459 95.5890 95.7614 95.8477 95.9383 96.0442 96.2008 96.2576 96.4050 96.4542 96.5560 96.7045 96.7926 96.9017 96.9183 97.1373 97.1655 97.3086 97.4514 97.4874 97.6696 97.7457 97.8194 97.9024 98.0491 98.1622 98.2760 98.4204 98.5332 98.6107 98.7527 98.8321 98.9978 99.0705 99.3023 99.3283 99.4920 99.5024 99.6077 99.7979 99.9288 100.1183 100.1842 100.3950 100.5673 100.6312 100.8810 101.0034 101.0231 101.2435 101.3639 101.6720 101.7498 101.9730 102.0562 102.1813 102.2614 102.5203 102.7980 103.0038 103.1666 103.3276 103.3829 103.5333 103.9026 103.9575 104.1039 104.1841 104.3865 104.4452 104.5184 104.7639 104.8739 104.9072 105.0470 105.2064 105.3001 105.3258 105.4507 105.4973 105.6911 105.7586 105.8185 105.9171 106.0625 106.1927 106.2243 106.3547 106.5478 106.6159 106.7292 106.9044 106.9458 107.2279 107.3238 107.3992 107.6282 107.7766 107.8813 107.9443 108.1475 108.2582 108.2756 108.4916 108.5170 108.7638 108.8517 109.0353 109.1284 109.3036 109.4540 109.5834 109.6385 109.8037 109.8817 110.0020 110.1507 110.3039 110.4574 110.5173 110.6174 110.7247 110.7499 110.8288 111.0422 111.0804 111.1862 111.3434 111.4116 111.5034 111.6332 111.8305 112.0205 112.3430 112.4709 112.6096 112.6794 112.8712 113.0281 113.0629 113.2096 113.3657 113.5953 113.6492 113.6963 113.8058 114.1584 114.1745 114.1979 114.4395 114.4685 114.6037 114.8005 114.9045 114.9548 115.1916 115.3321 115.5591 115.6429 115.7315 115.8035 116.0315 116.0957 116.2198 116.4050 116.5384 116.7109 116.7519 116.9115 116.9869 117.1924 117.3932 117.4833 117.6259 117.7171 117.7547 117.9293 118.0676 118.1412 118.2894 118.3545 118.4011 118.5982 118.7579 118.9066 119.1080 119.1883 119.2450 119.5057 119.5200 119.7226 119.7955 119.8857 120.1148 120.2506 120.3853 120.5285 120.7022 120.8261 121.0250 121.1035 121.4157 121.5681 121.8734 122.0411 122.2533 122.4670 122.6494 122.9111 122.9533 123.0442 123.1659 123.2778 123.3953 123.5317 123.7906 124.2196 124.4148 124.4671 124.9398 125.3284 125.5591 125.6898 125.9258 126.4287 126.4733 126.6434 126.8198 127.0089 127.2484 127.4020 127.6235 127.8219 128.0238 128.1310 128.6508 128.8186 128.8236 129.2040 129.3420 129.4872 129.5789 129.8126 129.9050 130.2677 130.3969 130.5193 130.5622 130.7323 130.7451 130.8730 131.1297 131.3578 131.4945 131.7656 131.9816 132.1815 132.2439 132.6385 132.6744 132.7887 132.9594 133.0209 133.1764 133.5878 133.8209 134.2933 134.5880 134.6169 135.1568 135.5327 135.6100 135.7282 135.7970 136.2113 136.2618 136.8411 137.0256 137.1497 137.4975 137.8313 137.9137 138.1851 138.2804 138.5287 138.6948 138.8982 139.1075 139.2403 139.4027 139.7081 139.8325 140.0198 140.2624 140.8418 140.9088 141.2419 141.2727 141.6127 141.8941 141.9406 142.2404 142.5480 142.5940 143.0884 143.6374 143.7469 143.9704 144.2421 144.3063 144.5202 144.5912 144.7384 145.1131 145.3681 145.4560 145.6318 145.8390 146.0306 146.0656 146.1811 146.2765 146.4161 146.6795 146.7078 147.1472 147.4923 147.6182 147.8606 148.0084 148.1569 148.2891 148.3108 148.7191 148.9482 149.1829 149.3957 149.8862 150.0762 150.2845 150.3924 150.4978 150.7740 150.9761 151.3759 151.4664 151.7710 151.8668 152.0742 152.4563 152.6785 152.9653 153.0834 153.4742 154.0593 154.1112 154.5209 154.7425 154.7737 155.1794 155.4633 155.6435 155.8577 156.4469 157.0441 157.1549 157.4216 157.5465 157.6452 157.8510 158.6972 159.0871 159.3288 159.5548 159.6163 159.6523 160.4192 160.5262 161.0681 161.4813 161.5539 162.0636 162.6994 162.9484 164.0580 164.4903 164.8196 165.2624 166.2083 166.5912 167.8407 168.3211 169.8017 171.2395 171.5215 171.9349 171.9844 172.4127 173.0005 173.1310 174.0522 176.7790 177.1251 177.8475 178.0124 178.5903 178.8587 180.5985 181.0646 182.3357 183.2659 183.7738 185.0493 186.0558 186.4308 187.0636 187.1417 187.3081 187.4488 187.6302 188.2023 188.2942 188.3165 188.3360 188.3433 188.3858 188.4239 188.5838 188.6143 188.7008 188.7329 188.7717 188.9540 189.0324 189.1728 189.1780 189.4060 189.6926 191.6232 191.7914 192.0568 192.1464 192.1750 192.5562 192.6074 192.7465 193.2070 193.4637 193.6354 194.2934 194.5127 194.8189 194.9202 195.5556 196.1087 196.3958 196.5077 196.6032 198.0190 200.0120 202.1477 202.4004 202.5655 202.8748 202.9960 203.3389 203.5384 203.9578 204.9544 206.0834 206.7805 206.9697 207.7423 207.9657 209.2030 209.9727 210.6654 211.0228 227.3819 227.9632 228.2042 228.2427 228.7120 228.9275 232.3811 232.4773 232.6611 233.0275 234.6612 235.8283 238.7636 239.0777 240.3344 241.3318 241.6057 242.0539 244.0089 244.6555 245.3160 245.6275 246.6350 246.9697 247.3230 247.7802 250.1620 250.4668 250.5718 251.6664 618.1298 620.9707 623.7768 624.3730 624.7109 627.1934 631.4150 631.7232 632.4393 633.3453 633.8712 634.1772 635.0726 635.5102 636.6690 636.8179 637.2539 637.9038 638.9591 641.1704 643.1930 646.4517 647.7555 650.5464 657.4137 658.0483 877.4673 1200.9561 1202.6360 1211.6643 1213.4789 1215.1019 1558.2592 1558.3247 1560.1746 1560.6523 1561.7121 1566.1623</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="59">-0.168665 -0.162767 -0.168730 -0.165665 -0.163341 -0.162546 -0.288592 -0.427945 -0.275482 -0.431521 -0.322591 -0.078382 0.119408 -0.076328 -0.026784 -0.256849 -0.278995 -0.054878 0.359142 -0.318525 0.516405 0.506741 0.003344 -0.264871 -0.226728 0.033464 -0.321693 0.280072 -0.093721 0.499560 0.480232 -0.206399 0.278426 -0.193183 -0.240887 -0.141945 -0.124667 -0.180119 0.110326 0.098374 0.090281 0.097086 0.098510 0.099084 0.094817 0.104231 0.165070 0.139827 0.146820 0.120119 0.146104 0.145659 0.158135 0.152423 0.157699 0.146781 0.158797 0.157719 0.158142</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="59">9.1687 9.1628 9.1687 9.1657 9.1633 9.1625 8.2886 8.4279 8.2755 8.4315 8.3226 7.0784 5.8806 6.0763 6.0268 6.2568 6.2790 6.0549 5.6409 6.3185 5.4836 5.4933 5.9967 6.2649 6.2267 5.9665 6.3217 5.7199 6.0937 5.5004 5.5198 6.2064 5.7216 6.1932 6.2409 6.1419 6.1247 6.1801 0.8897 0.9016 0.9097 0.9029 0.9015 0.9009 0.9052 0.8958 0.8349 0.8602 0.8532 0.8799 0.8539 0.8543 0.8419 0.8476 0.8423 0.8532 0.8412 0.8423 0.8419</array>
                     <array dataType="xsd:double" dictRef="o:za" size="59">9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="59">-0.1687 -0.1628 -0.1687 -0.1657 -0.1633 -0.1625 -0.2886 -0.4279 -0.2755 -0.4315 -0.3226 -0.0784 0.1194 -0.0763 -0.0268 -0.2568 -0.2790 -0.0549 0.3591 -0.3185 0.5164 0.5067 0.0033 -0.2649 -0.2267 0.0335 -0.3217 0.2801 -0.0937 0.4996 0.4802 -0.2064 0.2784 -0.1932 -0.2409 -0.1419 -0.1247 -0.1801 0.1103 0.0984 0.0903 0.0971 0.0985 0.0991 0.0948 0.1042 0.1651 0.1398 0.1468 0.1201 0.1461 0.1457 0.1581 0.1524 0.1577 0.1468 0.1588 0.1577 0.1581</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">1.1405 1.1563 1.1402 1.1465 1.1509 1.1527 2.1299 2.0662 2.1165 2.0608 2.0843 3.1064 3.8131 3.7946 3.8781 3.8956 3.8908 3.7931 4.1116 3.9564 3.7835 4.0294 3.7534 4.1154 4.0481 3.9109 3.9729 3.7959 3.8334 4.4488 4.5151 3.9784 3.6923 3.9226 4.0093 3.8873 3.8853 3.9022 1.0275 1.0304 1.0045 1.0025 1.0020 1.0002 1.0193 0.9994 0.9847 1.0132 0.9879 1.0376 1.0430 1.0208 0.9958 1.0001 0.9962 1.0074 0.9902 0.9893 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">1.1405 1.1563 1.1402 1.1465 1.1509 1.1527 2.1299 2.0662 2.1165 2.0608 2.0843 3.1064 3.8131 3.7946 3.8781 3.8956 3.8908 3.7931 4.1116 3.9564 3.7835 4.0294 3.7534 4.1154 4.0481 3.9109 3.9729 3.7959 3.8334 4.4488 4.5151 3.9784 3.6923 3.9226 4.0093 3.8873 3.8853 3.9022 1.0275 1.0304 1.0045 1.0025 1.0020 1.0002 1.0193 0.9994 0.9847 1.0132 0.9879 1.0376 1.0430 1.0208 0.9958 1.0001 0.9962 1.0074 0.9902 0.9893 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="59">0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="61">1.1114 1.1475 1.1113 1.1392 1.1432 1.1443 1.0855 0.8637 1.8615 1.0863 0.9017 1.8641 0.9823 0.9191 3.0451 0.9539 0.9490 0.9297 0.9357 0.8162 0.9561 1.0070 1.0057 1.0230 0.9831 0.9940 0.9919 0.9893 0.9931 0.9869 1.7916 0.9605 1.0353 1.0039 0.9691 0.9420 0.9269 1.4244 1.3231 1.4213 0.9502 0.9795 0.9770 0.9630 1.4109 0.9907 1.3575 1.4292 0.9682 0.9682 1.3553 1.3911 1.4202 0.9713 1.4280 0.9825 1.4094 0.9763 1.4077 0.9779 0.9810</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 29 1 29 2 29 3 30 4 30 5 30 6 18 6 20 7 18 8 21 8 25 9 21 10 27 10 32 11 23 12 13 12 14 12 15 12 16 13 14 13 17 13 38 14 18 14 39 15 40 15 41 15 42 16 43 16 44 16 45 17 19 17 46 19 21 19 47 20 22 20 23 20 48 22 24 22 26 24 27 24 49 25 29 25 30 25 50 26 28 26 51 27 31 28 31 28 52 31 53 32 33 32 34 33 35 33 54 34 36 34 55 35 37 35 56 36 37 36 57 37 58</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.033596034</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2033.620601217572</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-52.06543 53.48451 1.41907 -6.61549 7.85907 1.24358 17.15734 -17.52021 -0.36286</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.92144</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.88391</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
