<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</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">7s4p1d 4s1p 7s4p1d 7s6p5d1f 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 2s1p 3s2p1d 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 3 3 3 4 2 2 2 2 2 2 2 5</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Nb</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Nb</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="2.364737" y3="-0.197858" z3="3.625831"/>
                  <atom elementType="H" id="a2" x3="2.991889" y3="-1.075322" z3="3.410774"/>
                  <atom elementType="H" id="a3" x3="1.962546" y3="-0.28155" z3="4.643481"/>
                  <atom elementType="H" id="a4" x3="3.020949" y3="0.686048" z3="3.598113"/>
                  <atom elementType="C" id="a5" x3="1.255444" y3="-0.078807" z3="2.621718"/>
                  <atom elementType="C" id="a6" x3="-0.003769" y3="0.334304" z3="3.022824"/>
                  <atom elementType="H" id="a7" x3="-0.141037" y3="0.51504" z3="4.088471"/>
                  <atom elementType="C" id="a8" x3="-1.127795" y3="0.614408" z3="2.197323"/>
                  <atom elementType="C" id="a9" x3="-2.32013" y3="1.175062" z3="2.935502"/>
                  <atom elementType="H" id="a10" x3="-2.728697" y3="2.052308" z3="2.414005"/>
                  <atom elementType="H" id="a11" x3="-2.04108" y3="1.461202" z3="3.956455"/>
                  <atom elementType="H" id="a12" x3="-3.136632" y3="0.440532" z3="2.996249"/>
                  <atom elementType="C" id="a13" x3="-2.388543" y3="0.842172" z3="0.235779"/>
                  <atom elementType="C" id="a14" x3="-3.547562" y3="0.070207" z3="0.372276"/>
                  <atom elementType="C" id="a15" x3="-4.72649" y3="0.449222" z3="-0.265504"/>
                  <atom elementType="H" id="a16" x3="-5.621941" y3="-0.167155" z3="-0.153025"/>
                  <atom elementType="C" id="a17" x3="-4.763407" y3="1.599136" z3="-1.052329"/>
                  <atom elementType="H" id="a18" x3="-5.686601" y3="1.892577" z3="-1.556776"/>
                  <atom elementType="C" id="a19" x3="-3.608317" y3="2.368642" z3="-1.19356"/>
                  <atom elementType="H" id="a20" x3="-3.62324" y3="3.270656" z3="-1.81013"/>
                  <atom elementType="C" id="a21" x3="-2.428713" y3="1.995378" z3="-0.555091"/>
                  <atom elementType="C" id="a22" x3="2.686766" y3="-0.454247" z3="0.655496"/>
                  <atom elementType="C" id="a23" x3="2.795614" y3="-1.463072" z3="-0.327699"/>
                  <atom elementType="C" id="a24" x3="3.845931" y3="-1.432859" z3="-1.259726"/>
                  <atom elementType="H" id="a25" x3="3.904908" y3="-2.212678" z3="-2.021995"/>
                  <atom elementType="C" id="a26" x3="4.80759" y3="-0.441255" z3="-1.194601"/>
                  <atom elementType="H" id="a27" x3="5.625709" y3="-0.417424" z3="-1.916888"/>
                  <atom elementType="C" id="a28" x3="4.729114" y3="0.538562" z3="-0.187418"/>
                  <atom elementType="H" id="a29" x3="5.491122" y3="1.320295" z3="-0.135681"/>
                  <atom elementType="C" id="a30" x3="3.685101" y3="0.551414" z3="0.715299"/>
                  <atom elementType="C" id="a31" x3="1.19495" y3="2.749421" z3="-1.651443"/>
                  <atom elementType="C" id="a32" x3="-1.691116" y3="-3.189071" z3="-1.272658"/>
                  <atom elementType="H" id="a33" x3="-2.454529" y3="-3.893343" z3="-0.935195"/>
                  <atom elementType="C" id="a34" x3="-0.358757" y3="-3.655422" z3="-1.530468"/>
                  <atom elementType="H" id="a35" x3="-0.108706" y3="-4.703776" z3="-1.347341"/>
                  <atom elementType="C" id="a36" x3="0.567174" y3="-2.830829" z3="-2.099008"/>
                  <atom elementType="H" id="a37" x3="1.537759" y3="-3.217122" z3="-2.423842"/>
                  <atom elementType="C" id="a38" x3="0.324609" y3="-1.416626" z3="-2.2931"/>
                  <atom elementType="C" id="a39" x3="-1.027046" y3="-0.929986" z3="-1.966928"/>
                  <atom elementType="H" id="a40" x3="-1.380965" y3="-0.036532" z3="-2.490885"/>
                  <atom elementType="C" id="a41" x3="-2.016758" y3="-1.897119" z3="-1.568486"/>
                  <atom elementType="H" id="a42" x3="-3.057921" y3="-1.574737" z3="-1.52598"/>
                  <atom elementType="N" id="a43" x3="-1.177886" y3="0.461031" z3="0.880095"/>
                  <atom elementType="N" id="a44" x3="1.481224" y3="-0.397162" z3="1.345975"/>
                  <atom elementType="N" id="a45" x3="0.838581" y3="1.461121" z3="-1.194756"/>
                  <atom elementType="Nb" id="a46" x3="0.506724" y3="-0.109297" z3="-0.496628"/>
                  <atom elementType="H" id="a47" x3="0.670033" y3="3.54643" z3="-1.090732"/>
                  <atom elementType="H" id="a48" x3="2.279739" y3="2.928568" z3="-1.532366"/>
                  <atom elementType="H" id="a49" x3="0.954418" y3="2.878107" z3="-2.722422"/>
                  <atom elementType="H" id="a50" x3="-1.516653" y3="2.581593" z3="-0.671228"/>
                  <atom elementType="H" id="a51" x3="-3.508652" y3="-0.843954" z3="0.968264"/>
                  <atom elementType="H" id="a52" x3="2.123002" y3="-2.324914" z3="-0.285223"/>
                  <atom elementType="H" id="a53" x3="3.593401" y3="1.353642" z3="1.449132"/>
                  <atom elementType="F" id="a54" x3="0.953912" y3="-0.894961" z3="-3.403954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C24H25FN3Nb">
                  <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1816831999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HC3HCCHC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s38s39s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:2.3647,-.1979,3.6258;2.9919,-1.0753,3.4108;1.9625,-.2816,4.6435;3.0209,.686,3.5981;1.2554,-.0788,2.6217;-.0038,.3343,3.0228;-.141,.515,4.0885;-1.1278,.6144,2.1973;-2.3201,1.1751,2.9355;-2.7287,2.0523,2.414;-2.0411,1.4612,3.9565;-3.1366,.4405,2.9962;-2.3885,.8422,.2358;-3.5476,.0702,.3723;-4.7265,.4492,-.2655;-5.6219,-.1672,-.153;-4.7634,1.5991,-1.0523;-5.6866,1.8926,-1.5568;-3.6083,2.3686,-1.1936;-3.6232,3.2707,-1.8101;-2.4287,1.9954,-.5551;2.6868,-.4542,.6555;2.7956,-1.4631,-.3277;3.8459,-1.4329,-1.2597;3.9049,-2.2127,-2.022;4.8076,-.4413,-1.1946;5.6257,-.4174,-1.9169;4.7291,.5386,-.1874;5.4911,1.3203,-.1357;3.6851,.5514,.7153;1.1949,2.7494,-1.6514;-1.6911,-3.1891,-1.2727;-2.4545,-3.8933,-.9352;-.3588,-3.6554,-1.5305;-.1087,-4.7038,-1.3473;.5672,-2.8308,-2.099;1.5378,-3.2171,-2.4238;.3246,-1.4166,-2.2931;-1.027,-.93,-1.9669;-1.381,-.0365,-2.4909;-2.0168,-1.8971,-1.5685;-3.0579,-1.5747,-1.526;-1.1779,.461,.8801;1.4812,-.3972,1.346;.8386,1.4611,-1.1948;.5067,-.1093,-.4966;.67,3.5464,-1.0907;2.2797,2.9286,-1.5324;.9544,2.8781,-2.7224;-1.5167,2.5816,-.6712;-3.5087,-.844,.9683;2.123,-2.3249,-.2852;3.5934,1.3536,1.4491;.9539,-.895,-3.404;/R:/0/N:1,9,31,26,17,24,28,15,19,32,34,23,30,14,21,41,36,6,5,8,22,13,39,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1736</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">reaction-8_nebtsh_4_freq</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">548</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2988.1920096881 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">2.317e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.057 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">0.042 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.101 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="162">0.00 0.00 0.00 0.00 0.00 0.00 -23.23 19.93 37.13 42.79 52.75 59.95 65.02 65.91 74.49 80.95 90.70 109.90 115.12 131.98 144.54 145.24 156.50 172.49 182.86 195.05 206.17 227.55 256.51 267.08 281.95 304.96 317.92 334.94 347.22 383.66 404.71 427.50 430.21 436.01 453.45 472.44 484.08 493.24 520.16 525.15 545.12 553.21 576.81 599.68 624.24 631.37 644.52 664.34 681.81 699.49 711.75 720.30 726.01 735.61 758.76 787.72 793.57 795.28 796.82 838.26 844.78 845.99 859.48 866.90 907.20 945.16 959.09 969.86 975.08 987.15 989.72 990.78 1000.03 1006.84 1013.64 1018.02 1019.01 1021.37 1033.08 1036.16 1038.63 1043.42 1054.49 1059.21 1060.28 1094.10 1098.59 1100.63 1105.60 1134.81 1162.30 1166.50 1171.08 1180.32 1182.67 1185.08 1225.11 1251.28 1287.53 1299.50 1319.22 1321.39 1354.05 1358.00 1381.68 1388.43 1389.78 1390.44 1403.13 1420.71 1423.53 1437.52 1444.45 1444.94 1450.24 1450.78 1456.68 1479.26 1485.04 1488.75 1506.97 1523.20 1532.98 1595.30 1615.85 1638.01 1650.57 1663.06 1674.37 1679.73 1684.11 2992.26 3067.39 3071.20 3076.05 3084.56 3153.37 3162.31 3184.98 3186.62 3188.55 3189.39 3190.57 3201.55 3205.63 3207.37 3209.87 3217.21 3219.80 3220.41 3228.36 3231.25 3234.66 3236.58 3236.60 3241.94</array>
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                  <atom elementType="C" id="a6" x3="-0.003769" y3="0.334304" z3="3.022824"/>
                  <atom elementType="H" id="a7" x3="-0.141037" y3="0.51504" z3="4.088471"/>
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                  <atom elementType="C" id="a9" x3="-2.32013" y3="1.175062" z3="2.935502"/>
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                  <atom elementType="H" id="a12" x3="-3.136632" y3="0.440532" z3="2.996249"/>
                  <atom elementType="C" id="a13" x3="-2.388543" y3="0.842172" z3="0.235779"/>
                  <atom elementType="C" id="a14" x3="-3.547562" y3="0.070207" z3="0.372276"/>
                  <atom elementType="C" id="a15" x3="-4.72649" y3="0.449222" z3="-0.265504"/>
                  <atom elementType="H" id="a16" x3="-5.621941" y3="-0.167155" z3="-0.153025"/>
                  <atom elementType="C" id="a17" x3="-4.763407" y3="1.599136" z3="-1.052329"/>
                  <atom elementType="H" id="a18" x3="-5.686601" y3="1.892577" z3="-1.556776"/>
                  <atom elementType="C" id="a19" x3="-3.608317" y3="2.368642" z3="-1.19356"/>
                  <atom elementType="H" id="a20" x3="-3.62324" y3="3.270656" z3="-1.81013"/>
                  <atom elementType="C" id="a21" x3="-2.428713" y3="1.995378" z3="-0.555091"/>
                  <atom elementType="C" id="a22" x3="2.686766" y3="-0.454247" z3="0.655496"/>
                  <atom elementType="C" id="a23" x3="2.795614" y3="-1.463072" z3="-0.327699"/>
                  <atom elementType="C" id="a24" x3="3.845931" y3="-1.432859" z3="-1.259726"/>
                  <atom elementType="H" id="a25" x3="3.904908" y3="-2.212678" z3="-2.021995"/>
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                  <atom elementType="H" id="a27" x3="5.625709" y3="-0.417424" z3="-1.916888"/>
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                  <atom elementType="C" id="a31" x3="1.19495" y3="2.749421" z3="-1.651443"/>
                  <atom elementType="C" id="a32" x3="-1.691116" y3="-3.189071" z3="-1.272658"/>
                  <atom elementType="H" id="a33" x3="-2.454529" y3="-3.893343" z3="-0.935195"/>
                  <atom elementType="C" id="a34" x3="-0.358757" y3="-3.655422" z3="-1.530468"/>
                  <atom elementType="H" id="a35" x3="-0.108706" y3="-4.703776" z3="-1.347341"/>
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                  <atom elementType="H" id="a37" x3="1.537759" y3="-3.217122" z3="-2.423842"/>
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                  <atom elementType="N" id="a45" x3="0.838581" y3="1.461121" z3="-1.194756"/>
                  <atom elementType="Nb" id="a46" x3="0.506724" y3="-0.109297" z3="-0.496628"/>
                  <atom elementType="H" id="a47" x3="0.670033" y3="3.54643" z3="-1.090732"/>
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                  <atom elementType="H" id="a50" x3="-1.516653" y3="2.581593" z3="-0.671228"/>
                  <atom elementType="H" id="a51" x3="-3.508652" y3="-0.843954" z3="0.968264"/>
                  <atom elementType="H" id="a52" x3="2.123002" y3="-2.324914" z3="-0.285223"/>
                  <atom elementType="H" id="a53" x3="3.593401" y3="1.353642" z3="1.449132"/>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C24H25FN3Nb">
                  <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1816831999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HC3HCCHC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s38s39s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:2.3647,-.1979,3.6258;2.9919,-1.0753,3.4108;1.9625,-.2816,4.6435;3.0209,.686,3.5981;1.2554,-.0788,2.6217;-.0038,.3343,3.0228;-.141,.515,4.0885;-1.1278,.6144,2.1973;-2.3201,1.1751,2.9355;-2.7287,2.0523,2.414;-2.0411,1.4612,3.9565;-3.1366,.4405,2.9962;-2.3885,.8422,.2358;-3.5476,.0702,.3723;-4.7265,.4492,-.2655;-5.6219,-.1672,-.153;-4.7634,1.5991,-1.0523;-5.6866,1.8926,-1.5568;-3.6083,2.3686,-1.1936;-3.6232,3.2707,-1.8101;-2.4287,1.9954,-.5551;2.6868,-.4542,.6555;2.7956,-1.4631,-.3277;3.8459,-1.4329,-1.2597;3.9049,-2.2127,-2.022;4.8076,-.4413,-1.1946;5.6257,-.4174,-1.9169;4.7291,.5386,-.1874;5.4911,1.3203,-.1357;3.6851,.5514,.7153;1.1949,2.7494,-1.6514;-1.6911,-3.1891,-1.2727;-2.4545,-3.8933,-.9352;-.3588,-3.6554,-1.5305;-.1087,-4.7038,-1.3473;.5672,-2.8308,-2.099;1.5378,-3.2171,-2.4238;.3246,-1.4166,-2.2931;-1.027,-.93,-1.9669;-1.381,-.0365,-2.4909;-2.0168,-1.8971,-1.5685;-3.0579,-1.5747,-1.526;-1.1779,.461,.8801;1.4812,-.3972,1.346;.8386,1.4611,-1.1948;.5067,-.1093,-.4966;.67,3.5464,-1.0907;2.2797,2.9286,-1.5324;.9544,2.8781,-2.7224;-1.5167,2.5816,-.6712;-3.5087,-.844,.9683;2.123,-2.3249,-.2852;3.5934,1.3536,1.4491;.9539,-.895,-3.404;/R:/0/N:1,9,31,26,17,24,28,15,19,32,34,23,30,14,21,41,36,6,5,8,22,13,39,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1248.47779437</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2988.19200969</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4236.66980406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-7661.34328444</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3424.67348038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-2446.86302908</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1198.38523471</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04180005</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000022326432</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000022326432</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000044652863</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-126.575384076503</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-7.211405244818</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.786789321321</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double" dictRef="cc:energy" size="548" units="nonsi:electronvolt">-672.9008 -392.1031 -391.9795 -390.4355 -280.2836 -280.2733 -280.1835 -279.6411 -279.5017 -279.0423 -279.0256 -278.9945 -278.9625 -278.9010 -278.8992 -278.7977 -278.6375 -278.6277 -278.5967 -278.5515 -278.5230 -278.4847 -278.2279 -278.1352 -278.1162 -278.1115 -277.8037 -277.7899 -63.9140 -38.7242 -38.0963 -37.9202 -31.9707 -26.5079 -26.0647 -24.0379 -23.6185 -22.9624 -22.5534 -22.2863 -21.3534 -21.1424 -20.7346 -20.3830 -20.2145 -20.1186 -19.8499 -19.4868 -17.7981 -17.3615 -17.1134 -16.9065 -16.5707 -16.4032 -16.1607 -16.0045 -15.4768 -14.7021 -14.2150 -14.1643 -13.8003 -13.7365 -13.3920 -13.0697 -13.0414 -12.8744 -12.6733 -12.6363 -12.4177 -12.2385 -12.1648 -12.0652 -11.9784 -11.8028 -11.7433 -11.6933 -11.6267 -11.5245 -11.4795 -11.2742 -11.1399 -11.0783 -10.7943 -10.5394 -10.4838 -10.3610 -10.2237 -10.1485 -9.9747 -9.7547 -9.7239 -9.5665 -9.3245 -9.0938 -8.8833 -8.8337 -7.8760 -7.6064 -7.2799 -7.2470 -6.9859 -6.8374 -6.6025 -6.2687 -5.9708 -4.3702 -1.5668 -1.0144 -0.4635 -0.3209 -0.0893 0.0496 0.5585 0.9605 1.0058 1.2453 1.3308 1.6960 1.7700 1.9046 2.1126 2.3067 2.3731 2.5349 2.6417 2.7385 2.9760 3.1238 3.3709 3.4174 3.4484 3.5095 3.8311 3.8745 3.9295 4.0688 4.1715 4.2587 4.3306 4.4561 4.6052 4.7612 4.7966 4.9954 5.1604 5.3685 5.4359 5.5903 5.7839 5.9956 6.2594 6.4055 6.4659 6.7462 7.1812 7.3375 7.4630 7.5886 7.9641 8.0582 8.1296 8.2884 8.3595 8.5776 8.6236 8.7659 8.9128 9.0691 9.1501 9.3020 9.5350 9.6221 9.9184 9.9838 10.4368 10.6491 10.9117 11.0069 11.0904 11.4101 11.5016 11.7328 11.8706 11.9743 12.0857 12.2560 12.3738 12.5744 12.6481 12.7444 12.9051 13.0766 13.2112 13.3629 13.4244 13.5370 13.6929 13.8040 13.9392 13.9698 14.1003 14.2025 14.5081 14.5735 14.6304 14.7796 15.0084 15.0666 15.2270 15.3494 15.4576 15.5369 15.9435 16.0953 16.3253 16.4243 16.6004 16.7485 16.7896 16.9162 17.0079 17.1478 17.2079 17.5131 17.5399 17.5987 17.7045 17.7840 17.9542 18.0182 18.0933 18.1599 18.2713 18.2932 18.4461 18.7657 18.7835 18.8426 18.8904 18.9636 19.0467 19.0896 19.2257 19.3012 19.3950 19.5888 19.6302 19.7425 19.9011 20.0175 20.0572 20.2192 20.3885 20.5111 20.5319 20.7586 20.7844 20.9990 21.0279 21.1880 21.3915 21.5144 21.6376 21.7478 21.9499 22.1056 22.2394 22.3057 22.5402 22.7503 22.8654 22.9886 23.1170 23.3439 23.5277 23.5964 23.7079 24.1521 24.2042 24.4114 24.6605 24.7626 24.9484 25.4063 25.6274 26.0842 26.2720 26.4350 26.8954 27.3291 27.4271 27.9224 28.3555 28.5755 29.0560 29.3066 29.6486 29.7070 29.8869 30.3261 30.4026 30.6257 31.1041 31.5495 31.5714 31.9254 32.1639 32.2537 32.6490 32.9712 33.0688 33.2670 33.3583 33.6962 33.9477 34.1081 34.3019 34.3500 34.6522 34.7524 34.8912 35.2237 35.3754 35.4287 35.6089 35.9455 35.9871 36.1693 36.2965 36.7459 36.8832 37.0832 37.4206 37.8898 38.3013 38.4998 38.9379 39.1446 39.3905 39.7861 40.1408 40.4968 41.0337 41.3180 41.4936 41.5614 41.8993 42.0690 42.1519 42.4138 42.9657 43.4081 43.4824 43.9052 44.2767 44.6023 45.0772 45.2074 45.5144 45.9179 46.1292 46.2826 46.4147 46.5112 46.5813 46.7950 46.9411 47.0627 47.3001 47.4029 47.7159 47.7492 47.8322 47.9724 48.0965 48.1695 48.3312 48.4311 48.4442 48.5607 48.7219 48.8455 48.9773 49.0328 49.1126 49.2581 49.4364 49.4786 49.5243 49.7222 49.8457 50.1351 50.2302 50.3450 50.5239 50.5861 50.8420 50.8688 51.2060 51.2667 51.4916 51.6661 51.9835 52.1993 52.2869 52.5531 52.7026 52.9455 52.9798 53.2154 53.2962 53.3625 53.5284 53.6243 53.8945 54.1498 54.2679 54.5709 54.6808 54.7870 54.9505 55.1619 55.6078 55.9195 56.0062 56.2574 56.4104 56.6427 56.8003 56.8879 57.4556 57.6444 58.0337 58.2345 58.2570 58.7470 58.9063 59.3725 59.5378 59.6833 59.7822 59.9542 60.1844 60.3014 60.4791 60.7859 61.1154 61.2382 61.2863 61.6295 61.6614 61.8764 62.0900 62.3828 62.5682 62.7969 62.9924 63.1187 63.1917 63.4010 63.6766 63.8518 64.0470 64.3068 64.5765 64.6974 64.7529 64.9103 65.1203 65.4820 65.6909 65.8558 66.1809 66.3911 66.9734 67.2142 67.4119 67.9114 68.9346 69.2470 69.4215 69.6433 70.0194 70.4543 70.7903 71.2932 71.5339 71.8296 71.8824 72.0402 72.3437 72.8368 72.8980 73.0651 73.2333 73.8641 74.5784 74.6939 74.7756 74.8033 75.0512 75.1852 75.3376 75.5397 75.7672 75.8616 76.2583 76.9396 77.5125 77.8989 78.1722 78.3021 78.5412 78.8315 79.1299 79.5716 79.7506 79.8241 80.4331 80.7995 80.9576 81.4818 81.6837 81.8583 82.2349 82.2976 84.1318 84.3768 84.7653 85.2427 85.8407 86.0744 86.2993 86.7097 87.3003 87.4852 87.7640 89.0558 89.9626 91.5320 92.1058 94.3703 95.0580 97.3321 99.4359 100.2567 106.1142 1003.0014</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="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">-0.002168 0.070674 0.052854 0.068424 0.040266 -0.096287 -0.005989 0.030417 0.013723 0.079824 0.043314 0.068792 0.041191 -0.018644 -0.027362 0.019270 -0.006672 0.018883 -0.023914 0.018828 0.035494 0.005216 -0.105308 0.051593 0.035403 -0.016296 0.026122 -0.015805 0.026098 0.030062 0.059013 -0.073405 0.004941 -0.029694 0.011473 -0.045457 0.021593 0.064588 -0.251954 0.092663 0.078367 0.027894 -0.381709 -0.431341 -0.404906 0.768607 0.042282 0.045409 0.053317 0.013536 0.017050 0.084937 0.017735 -0.242946</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="54">-0.061513 0.047711 0.042750 0.048111 0.078626 -0.150105 0.031712 0.089098 -0.063131 0.051647 0.035663 0.049684 0.029239 -0.036928 -0.033332 0.034152 -0.043341 0.033211 -0.029216 0.034832 -0.019569 0.032928 -0.024293 0.015886 0.042501 -0.039322 0.037141 -0.009355 0.038183 -0.025126 0.000399 -0.087957 0.026957 -0.052928 0.030030 -0.042690 0.034697 0.033235 -0.095296 0.073660 0.008449 0.036085 -0.036712 -0.075562 -0.091698 -0.184297 0.025332 0.032565 0.033881 0.049351 0.036673 0.069489 0.040295 -0.101802</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">6.0022 0.9293 0.9471 0.9316 5.9597 6.0963 1.0060 5.9696 5.9863 0.9202 0.9567 0.9312 5.9588 6.0186 6.0274 0.9807 6.0067 0.9811 6.0239 0.9812 5.9645 5.9948 6.1053 5.9484 0.9646 6.0163 0.9739 6.0158 0.9739 5.9699 5.9410 6.0734 0.9951 6.0297 0.9885 6.0455 0.9784 5.9354 6.2520 0.9073 5.9216 0.9721 7.3817 7.4313 7.4049 12.2314 0.9577 0.9546 0.9467 0.9865 0.9829 0.9151 0.9823 9.2429</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 7.0000 7.0000 13.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.0022 0.0707 0.0529 0.0684 0.0403 -0.0963 -0.0060 0.0304 0.0137 0.0798 0.0433 0.0688 0.0412 -0.0186 -0.0274 0.0193 -0.0067 0.0189 -0.0239 0.0188 0.0355 0.0052 -0.1053 0.0516 0.0354 -0.0163 0.0261 -0.0158 0.0261 0.0301 0.0590 -0.0734 0.0049 -0.0297 0.0115 -0.0455 0.0216 0.0646 -0.2520 0.0927 0.0784 0.0279 -0.3817 -0.4313 -0.4049 0.7686 0.0423 0.0454 0.0533 0.0135 0.0171 0.0849 0.0177 -0.2429</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">3.9162 0.9906 0.9953 0.9913 4.0765 3.8332 1.0053 4.0595 3.9085 0.9901 0.9920 0.9972 3.9491 3.8933 3.8401 0.9811 3.8145 0.9816 3.8223 0.9810 3.8728 3.8931 3.8364 3.8654 0.9854 3.8438 0.9827 3.8643 0.9813 3.8758 3.9463 3.8574 0.9821 3.8521 0.9806 3.8505 0.9870 3.6893 3.7203 0.9849 3.8435 0.9903 3.1190 3.0880 3.3507 5.7368 0.9715 0.9791 0.9722 1.0040 0.9941 1.0099 0.9936 1.0827</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">3.9162 0.9906 0.9953 0.9913 4.0765 3.8332 1.0053 4.0595 3.9085 0.9901 0.9920 0.9972 3.9491 3.8933 3.8401 0.9811 3.8145 0.9816 3.8223 0.9810 3.8728 3.8931 3.8364 3.8654 0.9854 3.8438 0.9827 3.8643 0.9813 3.8758 3.9463 3.8574 0.9821 3.8521 0.9806 3.8505 0.9870 3.6893 3.7203 0.9849 3.8435 0.9903 3.1190 3.0880 3.3507 5.7368 0.9715 0.9791 0.9722 1.0040 0.9941 1.0099 0.9936 1.0827</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="61">0.9476 0.9528 0.9407 1.0748 1.4646 1.3113 0.9404 1.2794 1.0716 1.5031 0.9367 0.9536 0.9359 1.3889 1.4085 0.9406 1.3704 0.9828 0.9814 1.3875 0.9889 1.3736 0.9806 1.3705 0.9778 1.2730 1.2893 1.0001 0.1762 1.3046 0.2004 0.9221 0.9739 1.4645 0.9864 1.3032 0.9774 1.4741 0.9801 1.0204 0.9494 0.9520 0.9562 0.9844 1.1582 1.6017 0.9799 1.6077 0.9705 1.0902 0.9040 0.6891 0.8915 0.9041 1.1501 0.6306 0.9666 0.5172 0.6173 2.2000 0.1231</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 1 0 2 0 3 0 4 4 5 4 43 5 6 5 7 7 8 7 42 8 9 8 10 8 11 12 13 12 20 12 42 13 14 13 50 14 15 14 16 16 17 16 18 18 19 18 20 20 49 21 22 21 29 21 43 21 45 22 23 22 45 22 51 23 24 23 25 25 26 25 27 27 28 27 29 29 52 30 44 30 46 30 47 30 48 31 32 31 33 31 40 33 34 33 35 35 36 35 37 37 38 37 45 37 53 38 39 38 40 38 45 40 41 42 45 43 45 44 45 45 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.080526666</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.558321037465</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-28.51999 29.02745 0.50746 6.61881 -5.94944 0.66937 29.05444 -27.26828 1.78617</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.97382</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.01705</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">467.39</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1248.55832104</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.43532129</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.02471352</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-1248.09545368</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02754606</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.43532129</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.46286736</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09545368</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1248.09450947</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.04399516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01692808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08197838</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1248.09450947</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.08197838</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1248.17648785</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.38183319</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
