<?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">4.2.1</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F O N N N 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 H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 2 3 3 3 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 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.407671"
                        y3="0.040472"
                        z3="-2.699671"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.376094"
                        y3="1.981694"
                        z3="-2.459558"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.870135"
                        y3="-0.854329"
                        z3="1.845388"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.540474"
                        y3="-0.878027"
                        z3="-0.39881"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.731586"
                        y3="0.344408"
                        z3="0.858924"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.479171"
                        y3="0.879324"
                        z3="-0.329446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.290444"
                        y3="0.968545"
                        z3="0.829788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.905348"
                        y3="0.401134"
                        z3="1.221738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.004069"
                        y3="-0.39333"
                        z3="0.996238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.223413"
                        y3="-0.173711"
                        z3="2.623955"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.66576"
                        y3="-0.714471"
                        z3="2.469905"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.817194"
                        y3="-0.775916"
                        z3="0.286446"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.120928"
                        y3="-1.270503"
                        z3="0.152018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39932"
                        y3="1.648734"
                        z3="-0.531518"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.78009"
                        y3="-1.372598"
                        z3="-0.407792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.408551"
                        y3="-2.352541"
                        z3="-0.652696"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.499118"
                        y3="2.878587"
                        z3="-0.593946"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.844259"
                        y3="2.037446"
                        z3="-0.826792"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.068212"
                        y3="-2.463359"
                        z3="-1.236915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.360454"
                        y3="-2.943742"
                        z3="-1.358869"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.278816"
                        y3="-0.642952"
                        z3="0.713442"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.633275"
                        y3="-0.11979"
                        z3="0.481968"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.215551"
                        y3="0.60857"
                        z3="-0.578257"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.663037"
                        y3="-0.253845"
                        z3="1.390766"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.576559"
                        y3="1.092602"
                        z3="-1.831711"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.048561"
                        y3="0.443857"
                        z3="1.451666"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.637158"
                        y3="1.677426"
                        z3="1.592848"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.068026"
                        y3="1.09522"
                        z3="1.206224"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.066507"
                        y3="-0.43711"
                        z3="0.761462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.177686"
                        y3="0.621711"
                        z3="3.369487"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.509686"
                        y3="-0.939287"
                        z3="2.919915"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.746406"
                        y3="-1.780138"
                        z3="2.686044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.358647"
                        y3="-0.196163"
                        z3="3.134689"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.071896"
                        y3="0.9512"
                        z3="-1.309873"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.420903"
                        y3="-2.722188"
                        z3="-0.758111"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.756815"
                        y3="3.595887"
                        z3="0.189584"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.445005"
                        y3="2.624012"
                        z3="-0.47346"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.599972"
                        y3="3.390432"
                        z3="-1.552721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.922743"
                        y3="2.554874"
                        z3="-1.784713"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.502949"
                        y3="1.169148"
                        z3="-0.874081"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.237106"
                        y3="2.708784"
                        z3="-0.058802"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.267472"
                        y3="-2.92917"
                        z3="-1.798841"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.553814"
                        y3="-3.782659"
                        z3="-2.014505"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.036338"
                        y3="-0.966307"
                        z3="-1.272275"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.69749"
                        y3="-0.738552"
                        z3="2.352904"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.599851"
                        y3="1.549586"
                        z3="-1.671046"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.995695"
                        y3="0.968722"
                        z3="2.402239"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.466315"
                        y3="-0.547092"
                        z3="1.611061"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.691264"
                        y3="0.996424"
                        z3="0.775047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C20H23F2N3O">
                  <atomArray count="20 23 2 3 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.23030639999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19,23H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,26,20,16,19,11,10,24,14,13,9,8,22,15,7,12,23,25,21,1,2,4,6,5,3/E:(1,2)(21,22)/CRV:4.3,5.3,6.3,9.3,11.3,14.3,15.3,17.3,18.3,20.3,24.2,26.1/rA:49nFFO1NNN2CCCCCC3C3CC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s9s10;s8;s9s12;s7;s4s12;s13;s14;s14;s15;s16s19;s3s4;s21;s6s22;s5s22;s1s2s23;s5;s7;s8;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;s24;s25;s26;s26;s26;/rC:2.4077,.0405,-2.6997;3.3761,1.9817,-2.4596;.8701,-.8543,1.8454;.5405,-.878,-.3988;4.7316,.3444,.8589;4.4792,.8793,-.3294;-3.2904,.9685,.8298;-1.9053,.4011,1.2217;-4.0041,-.3933,.9962;-2.2234,-.1737,2.624;-3.6658,-.7145,2.4699;-1.8172,-.7759,.2864;-3.1209,-1.2705,.152;-3.3993,1.6487,-.5315;-.7801,-1.3726,-.4078;-3.4086,-2.3525,-.6527;-2.4991,2.8786,-.5939;-4.8443,2.0374,-.8268;-1.0682,-2.4634,-1.2369;-2.3605,-2.9437,-1.3589;1.2788,-.643,.7134;2.6333,-.1198,.482;3.2156,.6086,-.5783;3.663,-.2538,1.3908;2.5766,1.0926,-1.8317;6.0486,.4439,1.4517;-3.6372,1.6774,1.5928;-1.068,1.0952,1.2062;-5.0665,-.4371,.7615;-2.1777,.6217,3.3695;-1.5097,-.9393,2.9199;-3.7464,-1.7801,2.686;-4.3586,-.1962,3.1347;-3.0719,.9512,-1.3099;-4.4209,-2.7222,-.7581;-2.7568,3.5959,.1896;-1.445,2.624,-.4735;-2.6,3.3904,-1.5527;-4.9227,2.5549,-1.7847;-5.5029,1.1691,-.8741;-5.2371,2.7088,-.0588;-.2675,-2.9292,-1.7988;-2.5538,-3.7827,-2.0145;1.0363,-.9663,-1.2723;3.6975,-.7386,2.3529;1.5999,1.5496,-1.671;5.9957,.9687,2.4022;6.4663,-.5471,1.6111;6.6913,.9964,.775;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1527</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2419.7064441241 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">3.659e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.971 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">0.592 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.567 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="2.40767105"
                                 y3="0.04047221"
                                 z3="-2.69967052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.37609355"
                                 y3="1.98169384"
                                 z3="-2.4595581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.87013477"
                                 y3="-0.8543294"
                                 z3="1.84538827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.54047386"
                                 y3="-0.87802656"
                                 z3="-0.39880984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.73158634"
                                 y3="0.34440786"
                                 z3="0.85892361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.47917052"
                                 y3="0.87932408"
                                 z3="-0.32944588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.29044436"
                                 y3="0.96854523"
                                 z3="0.82978819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9053482"
                                 y3="0.40113386"
                                 z3="1.22173806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.00406852"
                                 y3="-0.39333019"
                                 z3="0.99623839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.22341272"
                                 y3="-0.17371061"
                                 z3="2.62395486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.66576043"
                                 y3="-0.71447149"
                                 z3="2.46990493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.81719447"
                                 y3="-0.77591573"
                                 z3="0.28644622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1209284"
                                 y3="-1.27050273"
                                 z3="0.15201786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.39932035"
                                 y3="1.64873419"
                                 z3="-0.53151803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.78008995"
                                 y3="-1.37259763"
                                 z3="-0.40779177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4085511"
                                 y3="-2.3525408"
                                 z3="-0.65269577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.49911789"
                                 y3="2.87858657"
                                 z3="-0.59394593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.84425922"
                                 y3="2.03744554"
                                 z3="-0.82679215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.06821248"
                                 y3="-2.46335931"
                                 z3="-1.23691488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.36045446"
                                 y3="-2.94374179"
                                 z3="-1.35886904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.27881581"
                                 y3="-0.64295221"
                                 z3="0.71344201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.6332746"
                                 y3="-0.11978986"
                                 z3="0.48196768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.21555054"
                                 y3="0.60856958"
                                 z3="-0.57825698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.66303706"
                                 y3="-0.25384514"
                                 z3="1.39076638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.57655911"
                                 y3="1.09260155"
                                 z3="-1.83171104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.0485605"
                                 y3="0.44385679"
                                 z3="1.45166625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.63715759"
                                 y3="1.67742566"
                                 z3="1.592848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.06802646"
                                 y3="1.09521955"
                                 z3="1.20622412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.06650738"
                                 y3="-0.43711018"
                                 z3="0.76146181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1776856"
                                 y3="0.62171068"
                                 z3="3.36948745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.50968601"
                                 y3="-0.93928683"
                                 z3="2.91991488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.74640557"
                                 y3="-1.78013795"
                                 z3="2.68604435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.35864707"
                                 y3="-0.19616322"
                                 z3="3.13468917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.07189619"
                                 y3="0.95120046"
                                 z3="-1.30987316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.42090282"
                                 y3="-2.72218816"
                                 z3="-0.75811066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.7568145"
                                 y3="3.59588692"
                                 z3="0.18958449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.44500549"
                                 y3="2.62401229"
                                 z3="-0.47346014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.5999723"
                                 y3="3.39043173"
                                 z3="-1.55272118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.92274323"
                                 y3="2.55487373"
                                 z3="-1.7847134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.50294939"
                                 y3="1.16914837"
                                 z3="-0.874081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.23710621"
                                 y3="2.70878369"
                                 z3="-0.05880196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.26747216"
                                 y3="-2.92917046"
                                 z3="-1.79884097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.55381433"
                                 y3="-3.78265883"
                                 z3="-2.014505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.03633822"
                                 y3="-0.96630653"
                                 z3="-1.27227512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.69748984"
                                 y3="-0.73855246"
                                 z3="2.35290376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.59985142"
                                 y3="1.54958553"
                                 z3="-1.67104599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.99569469"
                                 y3="0.96872197"
                                 z3="2.40223922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.46631496"
                                 y3="-0.54709192"
                                 z3="1.61106092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.69126406"
                                 y3="0.99642366"
                                 z3="0.77504696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H23F2N3O">
                           <atomArray count="20 23 2 3 1" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.23030639999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19,23H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,26,20,16,19,11,10,24,14,13,9,8,22,15,7,12,23,25,21,1,2,4,6,5,3/E:(1,2)(21,22)/CRV:4.3,5.3,6.3,9.3,11.3,14.3,15.3,17.3,18.3,20.3,24.2,26.1/rA:49nFFO1NNN2CCCCCC3C3CC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s9s10;s8;s9s12;s7;s4s12;s13;s14;s14;s15;s16s19;s3s4;s21;s6s22;s5s22;s1s2s23;s5;s7;s8;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;s24;s25;s26;s26;s26;/rC:2.4077,.0405,-2.6997;3.3761,1.9817,-2.4596;.8701,-.8543,1.8454;.5405,-.878,-.3988;4.7316,.3444,.8589;4.4792,.8793,-.3294;-3.2904,.9685,.8298;-1.9053,.4011,1.2217;-4.0041,-.3933,.9962;-2.2234,-.1737,2.624;-3.6658,-.7145,2.4699;-1.8172,-.7759,.2864;-3.1209,-1.2705,.152;-3.3993,1.6487,-.5315;-.7801,-1.3726,-.4078;-3.4086,-2.3525,-.6527;-2.4991,2.8786,-.5939;-4.8443,2.0374,-.8268;-1.0682,-2.4634,-1.2369;-2.3605,-2.9437,-1.3589;1.2788,-.643,.7134;2.6333,-.1198,.482;3.2156,.6086,-.5783;3.663,-.2538,1.3908;2.5766,1.0926,-1.8317;6.0486,.4439,1.4517;-3.6372,1.6774,1.5928;-1.068,1.0952,1.2062;-5.0665,-.4371,.7615;-2.1777,.6217,3.3695;-1.5097,-.9393,2.9199;-3.7464,-1.7801,2.686;-4.3586,-.1962,3.1347;-3.0719,.9512,-1.3099;-4.4209,-2.7222,-.7581;-2.7568,3.5959,.1896;-1.445,2.624,-.4735;-2.6,3.3904,-1.5527;-4.9227,2.5549,-1.7847;-5.5029,1.1691,-.8741;-5.2371,2.7088,-.0588;-.2675,-2.9292,-1.7988;-2.5538,-3.7827,-2.0145;1.0363,-.9663,-1.2723;3.6975,-.7386,2.3529;1.5999,1.5496,-1.671;5.9957,.9687,2.4022;6.4663,-.5471,1.6111;6.6913,.9964,.775;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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 "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.407671"
                        y3="0.040472"
                        z3="-2.699671"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.376094"
                        y3="1.981694"
                        z3="-2.459558"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.870135"
                        y3="-0.854329"
                        z3="1.845388"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.540474"
                        y3="-0.878027"
                        z3="-0.39881"/>
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                        id="a5"
                        x3="4.731586"
                        y3="0.344408"
                        z3="0.858924"/>
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                        id="a6"
                        x3="4.479171"
                        y3="0.879324"
                        z3="-0.329446"/>
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                        x3="-3.290444"
                        y3="0.968545"
                        z3="0.829788"/>
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                        id="a8"
                        x3="-1.905348"
                        y3="0.401134"
                        z3="1.221738"/>
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                        id="a9"
                        x3="-4.004069"
                        y3="-0.39333"
                        z3="0.996238"/>
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                        id="a10"
                        x3="-2.223413"
                        y3="-0.173711"
                        z3="2.623955"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.66576"
                        y3="-0.714471"
                        z3="2.469905"/>
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                        id="a12"
                        x3="-1.817194"
                        y3="-0.775916"
                        z3="0.286446"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.120928"
                        y3="-1.270503"
                        z3="0.152018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39932"
                        y3="1.648734"
                        z3="-0.531518"/>
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                        id="a15"
                        x3="-0.78009"
                        y3="-1.372598"
                        z3="-0.407792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.408551"
                        y3="-2.352541"
                        z3="-0.652696"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.499118"
                        y3="2.878587"
                        z3="-0.593946"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.844259"
                        y3="2.037446"
                        z3="-0.826792"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.068212"
                        y3="-2.463359"
                        z3="-1.236915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.360454"
                        y3="-2.943742"
                        z3="-1.358869"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.278816"
                        y3="-0.642952"
                        z3="0.713442"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.633275"
                        y3="-0.11979"
                        z3="0.481968"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.215551"
                        y3="0.60857"
                        z3="-0.578257"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.663037"
                        y3="-0.253845"
                        z3="1.390766"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.576559"
                        y3="1.092602"
                        z3="-1.831711"/>
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                        id="a26"
                        x3="6.048561"
                        y3="0.443857"
                        z3="1.451666"/>
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                        id="a27"
                        x3="-3.637158"
                        y3="1.677426"
                        z3="1.592848"/>
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                        id="a28"
                        x3="-1.068026"
                        y3="1.09522"
                        z3="1.206224"/>
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                        x3="-5.066507"
                        y3="-0.43711"
                        z3="0.761462"/>
                  <atom elementType="H"
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                        x3="-2.177686"
                        y3="0.621711"
                        z3="3.369487"/>
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                        id="a31"
                        x3="-1.509686"
                        y3="-0.939287"
                        z3="2.919915"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.746406"
                        y3="-1.780138"
                        z3="2.686044"/>
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                        id="a33"
                        x3="-4.358647"
                        y3="-0.196163"
                        z3="3.134689"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.071896"
                        y3="0.9512"
                        z3="-1.309873"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.420903"
                        y3="-2.722188"
                        z3="-0.758111"/>
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                        id="a36"
                        x3="-2.756815"
                        y3="3.595887"
                        z3="0.189584"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.445005"
                        y3="2.624012"
                        z3="-0.47346"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.599972"
                        y3="3.390432"
                        z3="-1.552721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.922743"
                        y3="2.554874"
                        z3="-1.784713"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.502949"
                        y3="1.169148"
                        z3="-0.874081"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.237106"
                        y3="2.708784"
                        z3="-0.058802"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.267472"
                        y3="-2.92917"
                        z3="-1.798841"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.553814"
                        y3="-3.782659"
                        z3="-2.014505"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.036338"
                        y3="-0.966307"
                        z3="-1.272275"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.69749"
                        y3="-0.738552"
                        z3="2.352904"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.599851"
                        y3="1.549586"
                        z3="-1.671046"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.995695"
                        y3="0.968722"
                        z3="2.402239"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.466315"
                        y3="-0.547092"
                        z3="1.611061"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.691264"
                        y3="0.996424"
                        z3="0.775047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C20H23F2N3O">
                  <atomArray count="20 23 2 3 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.23030639999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19,23H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,26,20,16,19,11,10,24,14,13,9,8,22,15,7,12,23,25,21,1,2,4,6,5,3/E:(1,2)(21,22)/CRV:4.3,5.3,6.3,9.3,11.3,14.3,15.3,17.3,18.3,20.3,24.2,26.1/rA:49nFFO1NNN2CCCCCC3C3CC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s9s10;s8;s9s12;s7;s4s12;s13;s14;s14;s15;s16s19;s3s4;s21;s6s22;s5s22;s1s2s23;s5;s7;s8;s9;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;s24;s25;s26;s26;s26;/rC:2.4077,.0405,-2.6997;3.3761,1.9817,-2.4596;.8701,-.8543,1.8454;.5405,-.878,-.3988;4.7316,.3444,.8589;4.4792,.8793,-.3294;-3.2904,.9685,.8298;-1.9053,.4011,1.2217;-4.0041,-.3933,.9962;-2.2234,-.1737,2.624;-3.6658,-.7145,2.4699;-1.8172,-.7759,.2864;-3.1209,-1.2705,.152;-3.3993,1.6487,-.5315;-.7801,-1.3726,-.4078;-3.4086,-2.3525,-.6527;-2.4991,2.8786,-.5939;-4.8443,2.0374,-.8268;-1.0682,-2.4634,-1.2369;-2.3605,-2.9437,-1.3589;1.2788,-.643,.7134;2.6333,-.1198,.482;3.2156,.6086,-.5783;3.663,-.2538,1.3908;2.5766,1.0926,-1.8317;6.0486,.4439,1.4517;-3.6372,1.6774,1.5928;-1.068,1.0952,1.2062;-5.0665,-.4371,.7615;-2.1777,.6217,3.3695;-1.5097,-.9393,2.9199;-3.7464,-1.7801,2.686;-4.3586,-.1962,3.1347;-3.0719,.9512,-1.3099;-4.4209,-2.7222,-.7581;-2.7568,3.5959,.1896;-1.445,2.624,-.4735;-2.6,3.3904,-1.5527;-4.9227,2.5549,-1.7847;-5.5029,1.1691,-.8741;-5.2371,2.7088,-.0588;-.2675,-2.9292,-1.7988;-2.5538,-3.7827,-2.0145;1.0363,-.9663,-1.2723;3.6975,-.7386,2.3529;1.5999,1.5496,-1.671;5.9957,.9687,2.4022;6.4663,-.5471,1.6111;6.6913,.9964,.775;</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">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</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">GEPOL SES</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 1.5200 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">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2380</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2551.4927</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1291.9395</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</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">1.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1215.28962996</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2419.70644412</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3634.99607409</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6468.24663562</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2833.25056153</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03440979</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2425.47758121</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1210.18795125</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00421561</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">95.000057565273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">95.000057565273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">190.000115130546</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-115.780699634609</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127</array>
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56.7170 57.1571 57.2147 57.4584 57.7227 57.9481 58.2792 58.4387 58.9188 59.2669 59.4216 59.5845 59.9564 60.1508 60.3089 60.3926 60.6635 60.8965 61.0421 61.2028 61.6425 61.7712 62.0704 62.5418 62.7038 63.0913 63.4121 63.5926 63.7076 64.0412 64.0895 64.3459 64.4808 64.7574 64.9357 65.0413 65.1712 65.3063 65.6585 66.1897 66.2450 66.5060 66.5369 66.9348 67.1154 67.2674 67.5558 67.6769 67.9171 68.2139 68.4355 68.9681 69.2329 69.2843 69.5743 69.8015 70.0739 70.2596 70.3871 70.4725 70.5460 70.7177 71.1283 71.4255 71.7570 71.9208 72.1123 72.3799 72.4115 72.6880 72.9031 73.0358 73.1952 73.3060 73.5337 73.7119 74.1562 74.2147 74.5763 74.6609 74.8659 75.0258 75.1897 75.4027 75.6224 75.7508 75.9849 76.3160 76.6039 76.7794 76.8358 77.1677 77.3082 77.4690 77.7818 77.8153 78.0194 78.0527 78.3074 78.3710 78.5509 78.6816 78.8515 78.9983 79.0320 79.3253 79.4617 79.7086 79.8750 79.9577 80.1450 80.2020 80.4170 80.4496 80.5589 80.7269 80.8677 81.0205 81.1996 81.3444 81.6405 81.7903 81.8018 81.9031 82.4395 82.4722 82.5784 82.6844 82.9141 83.0481 83.0920 83.3068 83.4690 83.6709 83.6991 83.8384 83.9217 84.2222 84.4017 84.4407 84.5804 84.6025 84.7087 84.7730 84.9680 85.2353 85.4421 85.5929 85.6366 85.8255 85.9436 86.0747 86.1690 86.3480 86.4595 86.7041 86.9487 87.0858 87.1848 87.2814 87.3470 87.7071 87.7160 87.9594 88.0319 88.1635 88.3215 88.4322 88.5606 88.5802 88.8229 89.0467 89.1360 89.2173 89.3138 89.4918 89.6191 89.6630 89.8341 90.0514 90.1221 90.1863 90.2650 90.3861 90.4926 90.5335 90.6671 90.8763 90.9887 91.2329 91.2981 91.5606 91.6204 91.8624 91.9683 92.0265 92.2439 92.4412 92.4782 92.6561 92.8679 93.0598 93.2414 93.3893 93.4893 93.5461 93.5827 93.9843 94.0891 94.1364 94.3461 94.5729 94.6801 94.7709 94.8234 94.9275 95.2079 95.2742 95.3642 95.4795 95.6160 95.8258 95.8696 96.0638 96.1967 96.3098 96.3767 96.5584 96.5919 96.8427 96.9700 97.0338 97.2620 97.2916 97.3315 97.5730 97.6577 97.7531 97.8264 98.0256 98.2087 98.3289 98.4923 98.6568 98.7484 98.7760 99.0292 99.3224 99.3647 99.5217 99.6970 99.9539 100.0269 100.2095 100.3599 100.5566 100.7588 100.8126 100.9403 101.1248 101.4021 101.5216 101.7862 101.9309 102.0586 102.1343 102.4163 102.6158 102.8207 102.8631 103.2027 103.3016 103.3942 103.5641 103.7838 103.9106 104.0109 104.2289 104.4907 104.6563 104.9611 105.0092 105.1032 105.3445 105.5431 105.6648 105.7635 105.9149 106.1033 106.1575 106.2727 106.5603 106.6449 106.8446 106.9853 107.1851 107.2508 107.3220 107.4781 107.5831 107.6450 108.0767 108.1387 108.2080 108.3566 108.3783 108.6147 108.7757 108.9059 108.9862 109.2345 109.3215 109.4266 109.6041 109.8579 109.8954 110.0502 110.1487 110.2332 110.3323 110.6040 110.8004 110.8896 111.0406 111.1904 111.2476 111.4908 111.6276 111.9309 112.0255 112.3046 112.3734 112.5069 112.8332 112.9282 113.0177 113.2304 113.3127 113.4471 113.5846 113.9697 114.0617 114.0971 114.1890 114.2535 114.4638 114.6759 114.7834 114.9822 115.1238 115.2317 115.4038 115.7901 115.8187 115.9438 116.0508 116.1927 116.3223 116.4683 116.6235 116.7283 117.0961 117.1788 117.4588 117.7157 117.7318 117.7840 118.0218 118.0274 118.2062 118.3531 118.5660 118.6283 118.8372 118.9429 119.2763 119.4208 119.5556 119.7570 119.8081 120.0210 120.2268 120.2765 120.3899 120.6446 120.8201 120.9265 121.0747 121.2148 121.2989 121.5992 121.7152 121.7974 121.9589 122.1867 122.3435 122.6003 122.7006 122.9504 123.2236 123.6399 123.7533 123.9904 124.0127 124.3546 124.6122 125.0135 125.2006 125.3084 125.4268 125.5641 125.8594 126.2747 126.5684 126.7647 127.1671 127.4001 127.6545 128.0710 128.1953 128.4062 128.6930 128.7485 129.0694 129.2604 129.3122 129.5333 129.6946 129.9670 130.0182 130.2650 130.3763 130.6624 130.7567 131.0211 131.1962 131.2176 131.5818 131.7476 131.8362 132.0348 132.2298 132.4887 132.5061 133.1754 133.2555 133.4389 133.6305 133.9222 134.0469 134.2102 134.4929 134.7358 134.9123 135.3371 135.3658 135.6901 135.7323 135.8266 136.0532 136.2436 136.6283 136.8135 137.0158 137.0583 137.4568 137.7631 138.0079 138.1933 138.3042 138.5739 138.6817 139.0436 139.1589 139.4406 139.6139 139.9211 140.2334 140.3100 140.5642 140.8201 141.1721 141.3697 141.5044 141.7254 141.9395 142.1048 142.2275 142.4734 142.5205 142.9729 143.1886 143.3616 143.6439 143.8171 143.9669 144.0413 144.3386 144.4243 144.9709 145.1536 145.4312 145.5235 145.7616 146.0542 146.1036 146.4684 146.6526 146.9353 147.1482 147.2890 147.3377 147.7207 147.8644 147.9072 148.2799 148.6630 148.7855 149.0914 149.2888 149.4623 149.5663 149.7476 149.9315 150.1789 150.3917 150.4634 150.6900 150.8065 151.3052 151.4388 151.5711 151.9849 152.2238 152.4700 152.7779 153.2492 153.5389 153.7849 153.9610 154.5285 154.8336 155.1827 155.3586 155.3834 155.5196 155.7193 155.8427 155.8830 156.8467 157.1092 157.4142 157.5531 157.6866 157.9864 158.4423 158.5487 159.0014 159.1422 159.5255 159.6539 159.8769 160.4567 160.5830 160.9803 161.6247 161.8404 162.5017 162.6735 162.9697 163.4128 164.8884 165.5530 166.5857 167.5950 168.8132 170.1698 170.3971 172.0437 173.6957 174.3249 177.4757 178.8827 179.4879 181.8696 183.5745 184.8667 189.1678 189.3666 189.4350 189.9277 190.1989 190.3558 190.8212 192.0185 192.6403 195.3957 195.9980 196.5971 196.8272 199.3480 200.6607 202.3303 203.5273 203.9465 207.5000 228.7633 230.9315 233.0850 234.9590 239.8773 243.5289 245.9301 246.6057 248.2768 249.1680 622.7451 628.9990 629.2312 632.6630 633.5324 634.5582 636.1860 636.5219 638.9056 639.5830 641.8082 642.2019 643.0398 645.3004 645.8345 647.1011 647.3079 648.5372 648.6224 660.5546 882.4262 900.5060 902.8169 1200.8389 1560.6634 1562.8031</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F O N N N 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 H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.220984 -0.204719 -0.516888 -0.196652 0.113891 -0.311344 -0.149087 0.243791 0.239005 -0.225165 -0.200213 -0.214244 -0.179088 -0.002336 0.116417 -0.201784 -0.296185 -0.297344 -0.227800 -0.129441 0.390784 -0.110614 0.023237 -0.037849 0.244146 -0.153448 0.082005 0.097934 0.085178 0.089300 0.084628 0.083224 0.088784 0.040411 0.147505 0.086395 0.086275 0.092789 0.091637 0.091916 0.084937 0.140331 0.160037 0.191933 0.180573 0.126461 0.129167 0.130385 0.112107</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">F F O N N N 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 H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">9.2210 9.2047 8.5169 7.1967 6.8861 7.3113 6.1491 5.7562 5.7610 6.2252 6.2002 6.2142 6.1791 6.0023 5.8836 6.2018 6.2962 6.2973 6.2278 6.1294 5.6092 6.1106 5.9768 6.0378 5.7559 6.1534 0.9180 0.9021 0.9148 0.9107 0.9154 0.9168 0.9112 0.9596 0.8525 0.9136 0.9137 0.9072 0.9084 0.9081 0.9151 0.8597 0.8400 0.8081 0.8194 0.8735 0.8708 0.8696 0.8879</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">9.0000 9.0000 8.0000 7.0000 7.0000 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 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 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2210 -0.2047 -0.5169 -0.1967 0.1139 -0.3113 -0.1491 0.2438 0.2390 -0.2252 -0.2002 -0.2142 -0.1791 -0.0023 0.1164 -0.2018 -0.2962 -0.2973 -0.2278 -0.1294 0.3908 -0.1106 0.0232 -0.0378 0.2441 -0.1534 0.0820 0.0979 0.0852 0.0893 0.0846 0.0832 0.0888 0.0404 0.1475 0.0864 0.0863 0.0928 0.0916 0.0919 0.0849 0.1403 0.1600 0.1919 0.1806 0.1265 0.1292 0.1304 0.1121</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">1.0298 1.0788 1.9935 3.2136 3.4160 2.9603 4.0913 3.5296 3.5953 3.9403 3.9446 3.7135 3.6887 3.8346 3.7259 3.9656 3.9182 3.9164 3.9880 3.8862 4.1203 3.5527 3.9075 4.0344 4.2380 3.8650 1.0013 1.0008 1.0006 1.0051 1.0333 1.0120 1.0085 1.0159 1.0001 1.0034 1.0054 1.0053 1.0054 1.0037 1.0030 1.0073 0.9889 1.0194 0.9991 0.9782 0.9880 0.9874 1.0084</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">1.0298 1.0788 1.9935 3.2136 3.4160 2.9603 4.0913 3.5296 3.5953 3.9403 3.9446 3.7135 3.6887 3.8346 3.7259 3.9656 3.9182 3.9164 3.9880 3.8862 4.1203 3.5527 3.9075 4.0344 4.2380 3.8650 1.0013 1.0008 1.0006 1.0051 1.0333 1.0120 1.0085 1.0159 1.0001 1.0034 1.0054 1.0053 1.0054 1.0037 1.0030 1.0073 0.9889 1.0194 0.9991 0.9782 0.9880 0.9874 1.0084</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">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="54">1.0205 1.1067 1.9022 0.9233 1.2431 0.9506 1.0978 1.3727 0.8889 1.6644 0.1003 0.9171 0.9335 0.9558 1.0012 0.8584 0.8557 0.9945 0.8820 0.8545 1.0115 0.9497 0.9994 1.0229 1.0104 0.9998 1.2908 1.3103 1.4067 0.9309 0.9309 1.0077 0.1049 1.4033 1.4153 0.9828 0.9878 0.9962 1.0031 1.0033 0.9964 0.9868 1.4627 0.9834 0.9836 0.9444 1.2753 1.4649 0.9439 0.9399 1.0459 0.9736 0.9736 0.9791</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 24 1 24 2 20 3 14 3 20 3 43 4 5 4 23 4 25 5 22 5 23 6 7 6 8 6 13 6 26 7 9 7 11 7 27 8 10 8 12 8 28 9 10 9 29 9 30 10 31 10 32 11 12 11 14 12 15 13 16 13 17 13 33 14 15 14 18 15 19 15 34 16 35 16 36 16 37 17 38 17 39 17 40 18 19 18 41 19 42 20 21 21 22 21 23 22 24 23 44 24 45 25 46 25 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025642669</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1215.315272631942</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-32.55297 33.13769 0.58472 6.55759 -6.48997 0.06763 13.76298 -13.13448 0.62850</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.86109</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.18872</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
