<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F O N N N N N 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 H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 2 3 3 3 3 3 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 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.963432"
                        y3="-1.743825"
                        z3="0.723944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.028317"
                        y3="1.352506"
                        z3="0.376638"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.469999"
                        y3="-2.088513"
                        z3="-0.696454"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.586014"
                        y3="-2.056523"
                        z3="0.329214"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.27795"
                        y3="-3.471222"
                        z3="-0.484489"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.140836"
                        y3="-3.484354"
                        z3="-1.505786"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.817252"
                        y3="-4.842393"
                        z3="-2.252512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.009978"
                        y3="-1.015417"
                        z3="0.113833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.548475"
                        y3="0.320837"
                        z3="-0.462321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.770894"
                        y3="-2.052018"
                        z3="1.400077"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.522929"
                        y3="-1.142894"
                        z3="0.161933"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.806274"
                        y3="-2.554673"
                        z3="0.336677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.21652"
                        y3="-2.555604"
                        z3="-0.623854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.672173"
                        y3="2.628321"
                        z3="0.112582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.303722"
                        y3="-0.793004"
                        z3="2.099144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.071411"
                        y3="-3.167773"
                        z3="2.385323"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.886172"
                        y3="3.010766"
                        z3="-0.965424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.146146"
                        y3="3.589956"
                        z3="1.009514"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.565204"
                        y3="4.359038"
                        z3="-1.149941"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.834493"
                        y3="4.927381"
                        z3="0.83452"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.038334"
                        y3="5.302518"
                        z3="-0.252063"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.395979"
                        y3="-3.910899"
                        z3="-1.396191"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.283995"
                        y3="4.760272"
                        z3="-2.32032"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.331359"
                        y3="5.965949"
                        z3="1.796693"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.607773"
                        y3="-1.115594"
                        z3="1.123922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.454422"
                        y3="0.340796"
                        z3="-0.50585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.931697"
                        y3="0.436759"
                        z3="-1.483897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.028524"
                        y3="-2.426277"
                        z3="-1.465726"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.963111"
                        y3="-0.36653"
                        z3="0.785136"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.814939"
                        y3="-2.106091"
                        z3="0.580632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.961532"
                        y3="-1.058769"
                        z3="-0.835395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.068551"
                        y3="-0.457932"
                        z3="2.800794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.391863"
                        y3="-0.977121"
                        z3="2.665357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.103718"
                        y3="0.016377"
                        z3="1.396131"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.162724"
                        y3="-3.470158"
                        z3="2.907363"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.79078"
                        y3="-2.833669"
                        z3="3.134543"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.476508"
                        y3="-4.045044"
                        z3="1.880509"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.760058"
                        y3="3.275022"
                        z3="1.845836"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.78744"
                        y3="6.34827"
                        z3="-0.393262"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.516315"
                        y3="5.824512"
                        z3="-2.3022"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.228581"
                        y3="4.213654"
                        z3="-2.333385"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.218011"
                        y3="4.54801"
                        z3="-3.266403"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.502559"
                        y3="6.461699"
                        z3="2.305697"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.977294"
                        y3="5.533852"
                        z3="2.560253"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.757024"
                        y3="-5.195129"
                        z3="-2.199323"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.199756"
                        y3="-5.212244"
                        z3="-2.954179"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.510327"
                        y3="2.284348"
                        z3="-1.675131"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.898242"
                        y3="6.744417"
                        z3="1.283047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.9634,-1.7438,.7239;-2.0283,1.3525,.3766;-1.47,-2.0885,-.6965;.586,-2.0565,.3292;2.278,-3.4712,-.4845;.1408,-3.4844,-1.5058;1.8173,-4.8424,-2.2525;-2.01,-1.0154,.1138;-1.5485,.3208,-.4623;2.7709,-2.052,1.4001;-3.5229,-1.1429,.1619;1.8063,-2.5547,.3367;-.2165,-2.5556,-.6239;-1.6722,2.6283,.1126;2.3037,-.793,2.0991;3.0714,-3.1678,2.3853;-.8862,3.0108,-.9654;-2.1461,3.59,1.0095;-.5652,4.359,-1.1499;-1.8345,4.9274,.8345;-1.0383,5.3025,-.2521;1.396,-3.9109,-1.3962;.284,4.7603,-2.3203;-2.3314,5.9659,1.7967;-1.6078,-1.1156,1.1239;-.4544,.3408,-.5059;-1.9317,.4368,-1.4839;-2.0285,-2.4263,-1.4657;-3.9631,-.3665,.7851;-3.8149,-2.1061,.5806;-3.9615,-1.0588,-.8354;3.0686,-.4579,2.8008;1.3919,-.9771,2.6654;2.1037,.0164,1.3961;2.1627,-3.4702,2.9074;3.7908,-2.8337,3.1345;3.4765,-4.045,1.8805;-2.7601,3.275,1.8458;-.7874,6.3483,-.3933;.5163,5.8245,-2.3022;1.2286,4.2137,-2.3334;-.218,4.548,-3.2664;-1.5026,6.4617,2.3057;-2.9773,5.5339,2.5603;2.757,-5.1951,-2.1993;1.1998,-5.2122,-2.9542;-.5103,2.2843,-1.6751;-2.8982,6.7444,1.283;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1440</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1080</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2052.8026017265 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.416e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.404 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">0.191 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.600 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="3.96343163"
                                 y3="-1.74382472"
                                 z3="0.72394362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.02831742"
                                 y3="1.35250561"
                                 z3="0.37663754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.46999949"
                                 y3="-2.08851276"
                                 z3="-0.69645364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.58601434"
                                 y3="-2.05652333"
                                 z3="0.32921414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.27795004"
                                 y3="-3.47122174"
                                 z3="-0.48448911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.14083649"
                                 y3="-3.48435377"
                                 z3="-1.50578618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.81725199"
                                 y3="-4.84239311"
                                 z3="-2.25251201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.00997821"
                                 y3="-1.01541659"
                                 z3="0.11383331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.54847528"
                                 y3="0.32083733"
                                 z3="-0.46232143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.77089422"
                                 y3="-2.05201776"
                                 z3="1.40007703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.52292919"
                                 y3="-1.14289384"
                                 z3="0.16193336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.80627431"
                                 y3="-2.55467312"
                                 z3="0.33667711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.21651968"
                                 y3="-2.5556039"
                                 z3="-0.62385415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.67217296"
                                 y3="2.62832065"
                                 z3="0.11258237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.30372152"
                                 y3="-0.79300403"
                                 z3="2.09914394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.07141076"
                                 y3="-3.16777332"
                                 z3="2.38532251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.88617183"
                                 y3="3.01076639"
                                 z3="-0.96542374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.14614603"
                                 y3="3.58995568"
                                 z3="1.00951405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.56520371"
                                 y3="4.35903809"
                                 z3="-1.14994104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.83449278"
                                 y3="4.92738129"
                                 z3="0.83452028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.0383343"
                                 y3="5.30251786"
                                 z3="-0.25206309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.39597932"
                                 y3="-3.91089894"
                                 z3="-1.39619096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.28399472"
                                 y3="4.76027171"
                                 z3="-2.32031963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.33135927"
                                 y3="5.96594948"
                                 z3="1.79669331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.60777269"
                                 y3="-1.11559395"
                                 z3="1.12392233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.45442182"
                                 y3="0.34079561"
                                 z3="-0.5058501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.93169738"
                                 y3="0.43675898"
                                 z3="-1.48389676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.02852424"
                                 y3="-2.42627689"
                                 z3="-1.46572593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.96311124"
                                 y3="-0.36652998"
                                 z3="0.7851362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.81493878"
                                 y3="-2.10609057"
                                 z3="0.58063181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.96153206"
                                 y3="-1.05876928"
                                 z3="-0.83539528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.06855079"
                                 y3="-0.45793229"
                                 z3="2.80079397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.39186297"
                                 y3="-0.97712076"
                                 z3="2.66535723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.10371766"
                                 y3="0.01637748"
                                 z3="1.39613149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.16272427"
                                 y3="-3.4701579"
                                 z3="2.907363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.79078015"
                                 y3="-2.83366913"
                                 z3="3.13454321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.47650803"
                                 y3="-4.04504419"
                                 z3="1.8805093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.76005761"
                                 y3="3.27502204"
                                 z3="1.84583612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.78744003"
                                 y3="6.34827014"
                                 z3="-0.39326243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.51631548"
                                 y3="5.82451198"
                                 z3="-2.30219998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.22858126"
                                 y3="4.21365363"
                                 z3="-2.33338516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.21801138"
                                 y3="4.54801021"
                                 z3="-3.26640287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.50255907"
                                 y3="6.46169907"
                                 z3="2.30569739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.97729409"
                                 y3="5.53385201"
                                 z3="2.56025291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.75702421"
                                 y3="-5.19512878"
                                 z3="-2.19932305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.1997557"
                                 y3="-5.2122445"
                                 z3="-2.95417882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.51032723"
                                 y3="2.28434794"
                                 z3="-1.67513099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.89824175"
                                 y3="6.74441723"
                                 z3="1.28304668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H24FN5O">
                           <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.2132031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.9634,-1.7438,.7239;-2.0283,1.3525,.3766;-1.47,-2.0885,-.6965;.586,-2.0565,.3292;2.278,-3.4712,-.4845;.1408,-3.4844,-1.5058;1.8173,-4.8424,-2.2525;-2.01,-1.0154,.1138;-1.5485,.3208,-.4623;2.7709,-2.052,1.4001;-3.5229,-1.1429,.1619;1.8063,-2.5547,.3367;-.2165,-2.5556,-.6239;-1.6722,2.6283,.1126;2.3037,-.793,2.0991;3.0714,-3.1678,2.3853;-.8862,3.0108,-.9654;-2.1461,3.59,1.0095;-.5652,4.359,-1.1499;-1.8345,4.9274,.8345;-1.0383,5.3025,-.2521;1.396,-3.9109,-1.3962;.284,4.7603,-2.3203;-2.3314,5.9659,1.7967;-1.6078,-1.1156,1.1239;-.4544,.3408,-.5059;-1.9317,.4368,-1.4839;-2.0285,-2.4263,-1.4657;-3.9631,-.3665,.7851;-3.8149,-2.1061,.5806;-3.9615,-1.0588,-.8354;3.0686,-.4579,2.8008;1.3919,-.9771,2.6654;2.1037,.0164,1.3961;2.1627,-3.4702,2.9074;3.7908,-2.8337,3.1345;3.4765,-4.045,1.8805;-2.7601,3.275,1.8458;-.7874,6.3483,-.3933;.5163,5.8245,-2.3022;1.2286,4.2137,-2.3334;-.218,4.548,-3.2664;-1.5026,6.4617,2.3057;-2.9773,5.5339,2.5603;2.757,-5.1951,-2.1993;1.1998,-5.2122,-2.9542;-.5103,2.2843,-1.6751;-2.8982,6.7444,1.283;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.963432"
                        y3="-1.743825"
                        z3="0.723944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.028317"
                        y3="1.352506"
                        z3="0.376638"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.469999"
                        y3="-2.088513"
                        z3="-0.696454"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.586014"
                        y3="-2.056523"
                        z3="0.329214"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.27795"
                        y3="-3.471222"
                        z3="-0.484489"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.140836"
                        y3="-3.484354"
                        z3="-1.505786"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.817252"
                        y3="-4.842393"
                        z3="-2.252512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.009978"
                        y3="-1.015417"
                        z3="0.113833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.548475"
                        y3="0.320837"
                        z3="-0.462321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.770894"
                        y3="-2.052018"
                        z3="1.400077"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.522929"
                        y3="-1.142894"
                        z3="0.161933"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.806274"
                        y3="-2.554673"
                        z3="0.336677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.21652"
                        y3="-2.555604"
                        z3="-0.623854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.672173"
                        y3="2.628321"
                        z3="0.112582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.303722"
                        y3="-0.793004"
                        z3="2.099144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.071411"
                        y3="-3.167773"
                        z3="2.385323"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.886172"
                        y3="3.010766"
                        z3="-0.965424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.146146"
                        y3="3.589956"
                        z3="1.009514"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.565204"
                        y3="4.359038"
                        z3="-1.149941"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.834493"
                        y3="4.927381"
                        z3="0.83452"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.038334"
                        y3="5.302518"
                        z3="-0.252063"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.395979"
                        y3="-3.910899"
                        z3="-1.396191"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.283995"
                        y3="4.760272"
                        z3="-2.32032"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.331359"
                        y3="5.965949"
                        z3="1.796693"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.607773"
                        y3="-1.115594"
                        z3="1.123922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.454422"
                        y3="0.340796"
                        z3="-0.50585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.931697"
                        y3="0.436759"
                        z3="-1.483897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.028524"
                        y3="-2.426277"
                        z3="-1.465726"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.963111"
                        y3="-0.36653"
                        z3="0.785136"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.814939"
                        y3="-2.106091"
                        z3="0.580632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.961532"
                        y3="-1.058769"
                        z3="-0.835395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.068551"
                        y3="-0.457932"
                        z3="2.800794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.391863"
                        y3="-0.977121"
                        z3="2.665357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.103718"
                        y3="0.016377"
                        z3="1.396131"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.162724"
                        y3="-3.470158"
                        z3="2.907363"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.79078"
                        y3="-2.833669"
                        z3="3.134543"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.476508"
                        y3="-4.045044"
                        z3="1.880509"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.760058"
                        y3="3.275022"
                        z3="1.845836"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.78744"
                        y3="6.34827"
                        z3="-0.393262"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.516315"
                        y3="5.824512"
                        z3="-2.3022"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.228581"
                        y3="4.213654"
                        z3="-2.333385"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.218011"
                        y3="4.54801"
                        z3="-3.266403"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.502559"
                        y3="6.461699"
                        z3="2.305697"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.977294"
                        y3="5.533852"
                        z3="2.560253"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.757024"
                        y3="-5.195129"
                        z3="-2.199323"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.199756"
                        y3="-5.212244"
                        z3="-2.954179"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.510327"
                        y3="2.284348"
                        z3="-1.675131"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.898242"
                        y3="6.744417"
                        z3="1.283047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.9634,-1.7438,.7239;-2.0283,1.3525,.3766;-1.47,-2.0885,-.6965;.586,-2.0565,.3292;2.278,-3.4712,-.4845;.1408,-3.4844,-1.5058;1.8173,-4.8424,-2.2525;-2.01,-1.0154,.1138;-1.5485,.3208,-.4623;2.7709,-2.052,1.4001;-3.5229,-1.1429,.1619;1.8063,-2.5547,.3367;-.2165,-2.5556,-.6239;-1.6722,2.6283,.1126;2.3037,-.793,2.0991;3.0714,-3.1678,2.3853;-.8862,3.0108,-.9654;-2.1461,3.59,1.0095;-.5652,4.359,-1.1499;-1.8345,4.9274,.8345;-1.0383,5.3025,-.2521;1.396,-3.9109,-1.3962;.284,4.7603,-2.3203;-2.3314,5.9659,1.7967;-1.6078,-1.1156,1.1239;-.4544,.3408,-.5059;-1.9317,.4368,-1.4839;-2.0285,-2.4263,-1.4657;-3.9631,-.3665,.7851;-3.8149,-2.1061,.5806;-3.9615,-1.0588,-.8354;3.0686,-.4579,2.8008;1.3919,-.9771,2.6654;2.1037,.0164,1.3961;2.1627,-3.4702,2.9074;3.7908,-2.8337,3.1345;3.4765,-4.045,1.8805;-2.7601,3.275,1.8458;-.7874,6.3483,-.3933;.5163,5.8245,-2.3022;1.2286,4.2137,-2.3334;-.218,4.548,-3.2664;-1.5026,6.4617,2.3057;-2.9773,5.5339,2.5603;2.757,-5.1951,-2.1993;1.1998,-5.2122,-2.9542;-.5103,2.2843,-1.6751;-2.8982,6.7444,1.283;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2765</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2382.0177</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1374.3466</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1111.29738982</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2052.80260173</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3164.09999155</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5592.65929064</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2428.55929909</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03213319</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2217.72484201</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1106.42745219</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440150</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000000826433</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000000826433</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000001652866</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.873804330298</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1080">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1080">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1080"
                            units="nonsi:electronvolt">-673.8595 -524.2002 -393.0422 -392.8094 -392.0902 -392.0864 -392.0565 -282.7139 -282.6801 -282.0307 -281.8585 -281.3298 -280.9155 -280.7593 -279.9368 -279.9264 -279.3550 -279.3314 -279.2897 -279.2567 -279.2370 -279.2355 -279.2132 -279.2039 -35.5348 -32.4187 -31.4825 -29.5863 -28.6268 -27.2680 -26.6205 -26.5625 -24.8220 -24.6226 -24.4223 -23.5180 -22.1573 -22.0408 -21.7164 -21.6030 -21.4364 -20.9479 -19.6627 -19.3060 -18.8333 -18.6004 -18.2785 -17.8499 -17.0524 -16.4681 -16.4012 -16.1768 -16.0213 -15.8375 -15.7826 -15.5425 -15.3775 -15.2096 -14.8040 -14.6549 -14.2336 -13.9652 -13.8145 -13.7558 -13.5676 -13.5450 -13.4565 -13.2093 -13.1828 -13.1147 -13.0892 -12.9360 -12.7450 -12.6289 -12.3220 -12.0579 -11.9959 -11.9733 -11.8112 -11.7519 -11.4081 -11.2444 -10.9894 -9.9284 -9.8194 -9.3463 -8.9673 -8.8351 -8.2959 1.3617 1.8501 2.1648 2.2250 3.0548 3.5466 3.6904 3.7954 3.9201 4.1531 4.2961 4.4742 4.5846 4.8129 4.8864 4.9321 5.0409 5.1043 5.2398 5.3725 5.4673 5.6136 5.7297 5.8351 5.9049 6.0330 6.1463 6.1864 6.2636 6.3171 6.5588 6.6066 6.6896 6.8685 6.9535 7.0171 7.1057 7.2253 7.2910 7.4774 7.6109 7.8000 7.8656 7.9593 8.0260 8.1725 8.1990 8.2898 8.4819 8.6026 8.7574 8.7950 8.9268 9.0681 9.1816 9.4567 9.5479 9.6450 9.7093 9.8828 10.0731 10.1514 10.4138 10.5312 10.6852 10.7104 10.7899 10.8292 10.8847 10.9961 11.1525 11.5284 11.5738 11.6160 11.6876 11.7925 11.9406 12.1060 12.1819 12.2715 12.3474 12.4234 12.5072 12.6207 12.7383 12.8372 13.0302 13.0560 13.1810 13.3014 13.3387 13.4523 13.4812 13.6272 13.7057 13.9506 13.9800 14.1192 14.1695 14.2421 14.4627 14.5106 14.5347 14.6628 14.7122 14.8481 14.8778 15.0028 15.0701 15.1629 15.2292 15.2731 15.3063 15.3604 15.4559 15.4696 15.5581 15.5817 15.6729 15.7909 15.8666 16.1143 16.1366 16.4805 16.6475 16.7057 16.8457 17.0135 17.0294 17.1209 17.1699 17.5725 17.6385 17.7778 17.9913 18.1068 18.2532 18.3463 18.4831 18.7014 18.8819 18.9570 19.0117 19.3179 19.4684 19.6376 19.7156 19.8191 20.0642 20.1032 20.2088 20.3636 20.4588 20.5436 20.6772 20.8143 21.0291 21.1611 21.1806 21.3912 21.4154 21.7667 21.9027 22.0410 22.1641 22.2124 22.4753 22.7226 22.8692 23.0617 23.1778 23.3064 23.4363 23.6117 23.8049 23.8774 24.0844 24.1261 24.3727 24.4903 24.7568 24.7621 25.1636 25.1962 25.3078 25.3892 25.6404 25.8106 25.9531 26.0101 26.2083 26.2923 26.4569 26.6938 26.7966 26.8849 27.1422 27.1857 27.2354 27.4834 27.6347 27.6896 27.9544 28.0426 28.2420 28.3631 28.5793 28.6347 28.7167 29.0008 29.0626 29.1130 29.2131 29.3383 29.6078 29.7466 29.8521 29.9446 29.9655 30.0320 30.3417 30.4075 30.5679 30.7256 30.7664 30.9863 31.1129 31.1721 31.5389 31.6518 31.6654 31.7364 31.9588 32.3298 32.5989 32.7658 32.8850 33.0143 33.2269 33.3858 33.5991 33.6693 33.8112 33.8387 33.9690 34.0622 34.2168 34.3010 34.4975 34.7283 34.9283 35.0335 35.2218 35.4123 35.6564 35.8223 36.0688 36.3187 36.4927 36.6179 36.7294 36.8070 36.9395 37.2589 37.4974 37.7225 37.9064 38.0443 38.0683 38.1809 38.2559 38.4178 38.5438 38.6739 38.7588 39.0340 39.1756 39.2728 39.4105 39.4555 39.6541 39.7003 39.9113 40.1570 40.3576 40.4871 40.5846 40.6221 40.7861 40.7994 40.9213 41.0524 41.0935 41.5235 41.5604 41.8116 41.8909 42.0689 42.1658 42.3334 42.3719 42.4778 42.5991 42.7271 42.7667 42.7924 42.9941 43.1390 43.2950 43.4532 43.5011 43.6263 43.6871 43.7762 44.0135 44.3153 44.4617 44.6061 44.6953 44.8424 45.0061 45.1318 45.2706 45.5332 45.7206 45.8302 45.9900 46.0759 46.2036 46.5518 46.7361 46.7782 46.9378 47.0124 47.1677 47.2134 47.2634 47.3325 47.4889 47.5913 47.7449 47.9722 48.1812 48.2440 48.3416 48.5319 48.6826 48.9443 49.1225 49.1969 49.4541 49.6128 49.8292 50.2416 50.3091 50.5079 50.7582 50.8797 51.0313 51.1036 51.4508 51.6000 51.8775 52.5110 52.8352 53.3192 53.5299 54.2831 54.4344 54.7852 54.8878 54.9964 55.4242 55.5415 55.6922 56.0093 56.2183 56.6424 56.7922 57.3830 57.6050 57.7653 57.9280 58.2471 58.8745 58.9729 59.3795 59.7050 59.9545 60.1923 60.2508 60.4842 60.6790 60.9032 61.0016 61.1929 61.3304 61.4942 61.6612 62.0289 62.3489 62.5719 62.6735 62.9678 63.1793 63.6382 63.8009 63.9024 64.0337 64.2805 64.4567 64.8552 64.8981 65.1872 65.6136 65.9763 66.1270 66.4324 66.7569 66.9184 67.0259 67.0916 67.6277 67.8660 68.2279 68.3752 69.1799 69.2404 69.5161 70.0952 70.2574 70.3802 70.7053 70.9400 71.2435 71.3882 71.7809 71.8979 72.0097 72.1959 72.4316 72.5285 72.5599 72.7859 73.0260 73.2380 73.4818 73.9693 74.1755 74.3596 75.0065 75.2055 75.2146 75.3640 75.7590 76.3038 76.4936 76.5739 76.8363 76.9668 77.1288 77.5740 77.6838 77.9795 78.2279 78.3705 78.6226 78.6485 78.7696 78.9606 79.1118 79.1491 79.4015 79.6091 79.6395 79.7669 79.9914 80.1911 80.3050 80.3556 80.5254 80.5745 80.8262 81.1602 81.2781 81.4530 81.4970 81.5212 81.7386 81.8438 81.9111 81.9581 82.0270 82.2326 82.3393 82.4435 82.6760 82.8176 82.9056 83.0479 83.1596 83.3838 83.4506 83.5524 83.6636 83.8596 83.9094 83.9721 84.2069 84.2673 84.4047 84.5128 84.6313 84.7220 84.9164 85.1953 85.2615 85.3231 85.3812 85.4988 85.7024 85.8571 86.0414 86.2773 86.4407 86.5734 86.5924 86.8482 86.8892 86.9435 87.0261 87.1061 87.3201 87.4215 87.5379 87.7240 87.7643 88.0079 88.0874 88.2131 88.4425 88.6258 88.7579 88.9409 88.9798 89.0645 89.2445 89.4360 89.7213 89.7377 89.9454 90.0301 90.2088 90.3245 90.6128 90.8035 90.8552 91.0106 91.6240 91.6793 91.8495 91.9962 92.0316 92.1848 92.3570 92.5147 92.5647 92.6516 93.0847 93.1496 93.2272 93.4452 93.5767 93.8496 93.9714 94.0307 94.1044 94.1552 94.1984 94.3394 94.4396 94.5345 94.6487 94.8896 94.9776 95.0418 95.1594 95.2253 95.3312 95.5040 95.6983 95.9409 96.2232 96.5620 96.6596 96.7984 96.8997 97.1482 97.2868 97.3202 97.5417 97.5912 97.8262 97.9650 98.2187 98.4071 98.5028 98.5878 98.8671 98.9140 99.0156 99.0725 99.2244 99.4536 99.5213 99.5680 99.7951 99.8713 100.1791 100.3120 100.5219 100.6592 100.7083 100.8271 100.9539 101.0002 101.1596 101.2787 101.6408 101.7005 101.7745 102.0356 102.1830 102.2777 102.3533 102.9511 103.0727 103.3976 103.6149 103.8169 103.8843 104.1288 104.3169 104.5108 104.7850 104.8760 105.0189 105.2486 105.3197 105.4355 105.6359 105.9484 106.0592 106.1617 106.3395 106.4905 106.6930 106.9043 107.0618 107.2394 107.5155 107.5654 107.8816 108.0949 108.2518 108.2645 108.5494 108.6156 108.6513 108.9538 108.9980 109.3179 109.3880 109.5430 109.6493 109.7757 109.9187 110.0095 110.2258 110.3662 110.6292 110.7461 110.8528 111.0135 111.2035 111.5491 111.6448 111.7850 111.8752 112.1129 112.1887 112.3215 112.4346 112.5163 112.6770 112.8828 112.9058 113.1597 113.2691 113.5584 113.6354 113.6970 113.8644 113.9180 114.1028 114.2086 114.3104 114.4440 114.7086 114.7653 114.9807 115.0521 115.1662 115.3549 115.4458 115.4955 115.5564 115.5793 115.7507 115.8908 115.9923 116.1126 116.2557 116.3403 116.6039 116.9363 117.2420 117.3924 117.5095 117.6626 117.7828 117.9089 117.9594 118.4118 118.5030 118.7326 118.8294 119.0485 119.2049 119.2401 119.4323 119.6591 120.1085 120.1593 120.3469 120.4843 120.7012 121.1070 121.1731 121.5398 121.9424 121.9795 122.2042 122.5082 122.5725 122.6047 122.8628 123.1141 123.2545 123.3490 123.5680 123.7053 123.9308 124.1200 124.4328 124.7603 124.8984 125.0349 125.4543 125.8845 125.9362 126.2591 126.7265 126.8703 127.1867 127.3732 127.5410 128.2730 128.3892 128.5757 128.8867 129.0465 129.3243 129.5157 129.8156 130.0992 130.1368 130.4342 130.5591 130.7498 130.9680 131.0469 131.2490 131.5106 131.6030 131.9108 132.1082 132.2888 132.4139 132.7147 132.8161 132.9439 133.1663 133.2812 133.5200 133.6489 133.8210 134.1834 134.2882 134.6066 134.8620 135.2990 135.4420 135.6369 135.7621 136.1324 136.3106 136.3996 136.6955 137.1819 137.2566 137.6859 138.1223 138.4794 138.6722 138.8199 139.4398 139.7654 139.9928 140.0766 140.3526 140.7226 141.0974 141.2201 141.2997 141.4543 141.6723 141.8238 142.1408 142.1856 142.5821 142.8179 143.0581 143.3011 143.3217 143.6693 144.0887 144.1545 144.4415 144.5800 144.7075 144.8541 145.0564 145.3163 145.5639 145.6269 145.8441 145.8974 146.0162 146.1440 146.5283 146.6364 146.7955 147.1690 147.3702 147.4604 147.7121 147.9975 148.2719 148.3924 148.5296 148.8029 148.8583 149.0197 149.1285 149.2645 149.3493 149.4464 149.8776 149.8904 150.0873 150.4455 150.5244 150.7626 150.8883 150.9260 151.1779 151.4745 151.8407 151.9402 152.3098 152.8117 152.8245 153.2613 153.6210 153.7617 154.1026 154.2755 154.3381 154.4665 154.6010 155.1721 155.5077 155.6496 155.7926 156.0797 156.3467 156.6978 156.7570 156.8484 157.2126 157.4471 157.4633 157.6227 157.9777 158.2566 158.4154 158.6188 158.8149 158.8486 159.0322 159.2022 159.4832 160.0180 160.1821 160.6711 161.1886 162.3629 162.6806 163.7029 164.5918 165.0589 165.6915 166.0479 167.3452 167.5340 168.7442 169.5968 171.4009 172.2873 173.9941 175.6127 176.6182 180.1488 180.5268 183.2711 185.5946 187.1589 188.4026 188.8728 190.4724 190.8741 191.1841 193.2983 193.4477 194.5941 194.9361 200.0835 200.6659 201.5741 204.3661 208.1668 232.6658 233.2797 245.0749 245.6375 248.6385 619.2022 619.9841 632.8484 633.3005 635.6853 636.2051 637.4198 639.1769 639.9248 641.5442 642.7997 646.8871 647.5193 647.9587 648.3557 649.7590 657.1774 885.8472 885.9971 893.0933 903.0552 910.0330 1215.2815 1567.6573</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F O N N N N N 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 H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.272469 -0.328598 -0.213998 -0.432891 -0.416565 -0.435888 -0.251507 0.164533 -0.028111 0.312212 -0.274628 0.209280 0.393198 0.343219 -0.285995 -0.299122 -0.238550 -0.304873 -0.024717 0.040848 -0.247875 0.350538 -0.217689 -0.213808 0.067560 0.108533 0.107414 0.161961 0.092067 0.103994 0.089440 0.106078 0.089455 0.102005 0.102118 0.102398 0.101841 0.124229 0.121936 0.089813 0.102089 0.103011 0.102554 0.091531 0.191724 0.189702 0.120747 0.101254</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F O N N N N N 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 H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.2725 8.3286 7.2140 7.4329 7.4166 7.4359 7.2515 5.8355 6.0281 5.6878 6.2746 5.7907 5.6068 5.6568 6.2860 6.2991 6.2385 6.3049 6.0247 5.9592 6.2479 5.6495 6.2177 6.2138 0.9324 0.8915 0.8926 0.8380 0.9079 0.8960 0.9106 0.8939 0.9105 0.8980 0.8979 0.8976 0.8982 0.8758 0.8781 0.9102 0.8979 0.8970 0.8974 0.9085 0.8083 0.8103 0.8793 0.8987</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 8.0000 7.0000 7.0000 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 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 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.2725 -0.3286 -0.2140 -0.4329 -0.4166 -0.4359 -0.2515 0.1645 -0.0281 0.3122 -0.2746 0.2093 0.3932 0.3432 -0.2860 -0.2991 -0.2385 -0.3049 -0.0247 0.0408 -0.2479 0.3505 -0.2177 -0.2138 0.0676 0.1085 0.1074 0.1620 0.0921 0.1040 0.0894 0.1061 0.0895 0.1020 0.1021 0.1024 0.1018 0.1242 0.1219 0.0898 0.1021 0.1030 0.1026 0.0915 0.1917 0.1897 0.1207 0.1013</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">0.9946 2.0736 3.1997 2.9682 3.0122 2.9854 3.2045 3.8161 3.8273 3.8864 3.9188 4.1056 4.2191 3.7806 3.9350 3.9185 3.8488 4.0222 3.8328 3.7455 3.9316 4.3340 3.9022 3.8981 1.0350 0.9992 0.9968 1.0306 1.0164 1.0069 1.0030 1.0070 1.0110 1.0116 1.0047 1.0062 1.0211 1.0197 1.0112 1.0057 0.9955 0.9943 0.9945 1.0061 1.0101 1.0110 1.0207 0.9956</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">0.9946 2.0736 3.1997 2.9682 3.0122 2.9854 3.2045 3.8161 3.8273 3.8864 3.9188 4.1056 4.2191 3.7806 3.9350 3.9185 3.8488 4.0222 3.8328 3.7455 3.9316 4.3340 3.9022 3.8981 1.0350 0.9992 0.9968 1.0306 1.0164 1.0069 1.0030 1.0070 1.0110 1.0116 1.0047 1.0062 1.0211 1.0197 1.0112 1.0057 0.9955 0.9943 0.9945 1.0061 1.0101 1.0110 1.0207 0.9956</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">-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="49">0.9791 0.8987 1.0793 0.8825 1.2907 0.9598 1.5293 1.3165 1.5212 1.3964 1.4639 1.4723 1.2941 0.9546 0.9556 0.9552 0.9505 1.0075 0.9884 0.9696 0.9311 0.9632 0.9677 0.9967 0.9990 0.9783 1.3552 1.3453 0.9989 0.9695 0.9956 0.9702 0.9912 0.9868 1.3662 0.9727 1.4627 0.9798 1.4569 0.9492 1.3544 0.9493 0.9884 0.9971 0.9854 0.9808 0.9804 0.9998 0.9841</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 9 1 8 1 13 2 7 2 12 2 27 3 11 3 12 4 11 4 21 5 12 5 21 6 21 6 44 6 45 7 8 7 10 7 24 8 25 8 26 9 11 9 14 9 15 10 28 10 29 10 30 13 16 13 17 14 31 14 32 14 33 15 34 15 35 15 36 16 18 16 46 17 19 17 37 18 20 18 22 19 20 19 23 20 38 22 39 22 40 22 41 23 42 23 43 23 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.020298819</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1111.317688642938</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-11.46350 10.30888 -1.15462 17.64061 -18.32168 -0.68108 4.92496 -5.65306 -0.72810</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.52550</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.87750</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
