<?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="4.03677"
                        y3="-2.801213"
                        z3="0.98427"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.777967"
                        y3="1.495796"
                        z3="0.567899"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.508557"
                        y3="-1.969488"
                        z3="-0.523826"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.615559"
                        y3="-2.081237"
                        z3="0.339473"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.134306"
                        y3="-3.632978"
                        z3="-0.566208"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.069133"
                        y3="-3.486603"
                        z3="-1.435877"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.445227"
                        y3="-4.966777"
                        z3="-2.288099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.906934"
                        y3="-0.868777"
                        z3="0.329491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.48898"
                        y3="0.442668"
                        z3="-0.329814"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.811389"
                        y3="-2.209132"
                        z3="1.292707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.403132"
                        y3="-0.941623"
                        z3="0.584022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.792587"
                        y3="-2.679782"
                        z3="0.271049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.289436"
                        y3="-2.524558"
                        z3="-0.54084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.548217"
                        y3="2.769141"
                        z3="0.182458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.003277"
                        y3="-0.705528"
                        z3="1.234113"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.401233"
                        y3="-2.682634"
                        z3="2.676369"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.858599"
                        y3="3.754317"
                        z3="1.124351"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.038672"
                        y3="3.129944"
                        z3="-1.056821"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.66322"
                        y3="5.092732"
                        z3="0.831587"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.842849"
                        y3="4.480032"
                        z3="-1.364208"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.155811"
                        y3="5.446537"
                        z3="-0.422263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.153784"
                        y3="-4.004164"
                        z3="-1.412343"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.988605"
                        y3="6.156125"
                        z3="1.83817"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.302409"
                        y3="4.858968"
                        z3="-2.711482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.374617"
                        y3="-0.967341"
                        z3="1.277421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.417129"
                        y3="0.4193"
                        z3="-0.55754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.034133"
                        y3="0.569688"
                        z3="-1.273612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.158871"
                        y3="-2.283937"
                        z3="-1.229559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.668574"
                        y3="-1.889068"
                        z3="1.055383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.969519"
                        y3="-0.852352"
                        z3="-0.346601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.725283"
                        y3="-0.141578"
                        z3="1.249197"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.764044"
                        y3="-0.397726"
                        z3="1.954058"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.077617"
                        y3="-0.187883"
                        z3="1.480121"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.319243"
                        y3="-0.382717"
                        z3="0.240345"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.295569"
                        y3="-3.768431"
                        z3="2.710641"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.44799"
                        y3="-2.241093"
                        z3="2.963126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.146949"
                        y3="-2.386455"
                        z3="3.415916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.786216"
                        y3="2.384066"
                        z3="-1.800143"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.003236"
                        y3="6.493749"
                        z3="-0.659657"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.745729"
                        y3="6.843928"
                        z3="1.457292"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.364511"
                        y3="5.730905"
                        z3="2.767962"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.10858"
                        y3="6.755332"
                        z3="2.07862"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.175248"
                        y3="5.93695"
                        z3="-2.803989"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.969431"
                        y3="4.534549"
                        z3="-3.512454"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.35761"
                        y3="-5.388782"
                        z3="-2.293341"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.753663"
                        y3="-5.290535"
                        z3="-2.942078"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.253662"
                        y3="3.457177"
                        z3="2.089116"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.666752"
                        y3="4.392693"
                        z3="-2.897837"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a13" 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 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a19" 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 a42" order="S"/>
                  <bond atomRefs2="a23 a40" 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:4.0368,-2.8012,.9843;-1.778,1.4958,.5679;-1.5086,-1.9695,-.5238;.6156,-2.0812,.3395;2.1343,-3.633,-.5662;-.0691,-3.4866,-1.4359;1.4452,-4.9668,-2.2881;-1.9069,-.8688,.3295;-1.489,.4427,-.3298;2.8114,-2.2091,1.2927;-3.4031,-.9416,.584;1.7926,-2.6798,.271;-.2894,-2.5246,-.5408;-1.5482,2.7691,.1825;3.0033,-.7055,1.2341;2.4012,-2.6826,2.6764;-1.8586,3.7543,1.1244;-1.0387,3.1299,-1.0568;-1.6632,5.0927,.8316;-.8428,4.48,-1.3642;-1.1558,5.4465,-.4223;1.1538,-4.0042,-1.4123;-1.9886,6.1561,1.8382;-.3024,4.859,-2.7115;-1.3746,-.9673,1.2774;-.4171,.4193,-.5575;-2.0341,.5697,-1.2736;-2.1589,-2.2839,-1.2296;-3.6686,-1.8891,1.0554;-3.9695,-.8524,-.3466;-3.7253,-.1416,1.2492;3.764,-.3977,1.9541;2.0776,-.1879,1.4801;3.3192,-.3827,.2403;2.2956,-3.7684,2.7106;1.448,-2.2411,2.9631;3.1469,-2.3865,3.4159;-.7862,2.3841,-1.8001;-1.0032,6.4937,-.6597;-2.7457,6.8439,1.4573;-2.3645,5.7309,2.768;-1.1086,6.7553,2.0786;-.1752,5.937,-2.804;-.9694,4.5345,-3.5125;2.3576,-5.3888,-2.2933;.7537,-5.2905,-2.9421;-2.2537,3.4572,2.0891;.6668,4.3927,-2.8978;</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">2046.1911581762 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">6.407e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.407 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">0.189 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.601 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="4.03676997"
                                 y3="-2.80121283"
                                 z3="0.98426979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.77796712"
                                 y3="1.49579646"
                                 z3="0.56789928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.50855746"
                                 y3="-1.9694884"
                                 z3="-0.52382604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.61555881"
                                 y3="-2.08123718"
                                 z3="0.33947336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.13430601"
                                 y3="-3.63297806"
                                 z3="-0.5662077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.06913302"
                                 y3="-3.48660316"
                                 z3="-1.43587728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.44522749"
                                 y3="-4.96677704"
                                 z3="-2.28809889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.90693411"
                                 y3="-0.86877723"
                                 z3="0.32949112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.48898043"
                                 y3="0.44266802"
                                 z3="-0.32981372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.81138917"
                                 y3="-2.2091321"
                                 z3="1.29270715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.40313224"
                                 y3="-0.94162327"
                                 z3="0.58402235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.79258708"
                                 y3="-2.67978155"
                                 z3="0.27104927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.28943583"
                                 y3="-2.52455817"
                                 z3="-0.54084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.54821712"
                                 y3="2.76914083"
                                 z3="0.18245767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.00327676"
                                 y3="-0.70552773"
                                 z3="1.23411304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.40123286"
                                 y3="-2.68263443"
                                 z3="2.67636913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.85859922"
                                 y3="3.75431724"
                                 z3="1.12435148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.03867229"
                                 y3="3.12994404"
                                 z3="-1.05682107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.66322038"
                                 y3="5.09273242"
                                 z3="0.83158716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.84284905"
                                 y3="4.48003225"
                                 z3="-1.3642081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.15581119"
                                 y3="5.44653669"
                                 z3="-0.42226346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.15378386"
                                 y3="-4.00416392"
                                 z3="-1.41234297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.98860527"
                                 y3="6.15612519"
                                 z3="1.83816963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.30240869"
                                 y3="4.85896819"
                                 z3="-2.71148172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.37461706"
                                 y3="-0.96734091"
                                 z3="1.27742065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.41712893"
                                 y3="0.41930042"
                                 z3="-0.55754042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.03413294"
                                 y3="0.5696881"
                                 z3="-1.27361218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.15887129"
                                 y3="-2.28393679"
                                 z3="-1.22955907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.66857433"
                                 y3="-1.88906756"
                                 z3="1.05538345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.96951904"
                                 y3="-0.85235161"
                                 z3="-0.34660089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.72528328"
                                 y3="-0.14157792"
                                 z3="1.24919736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.76404445"
                                 y3="-0.39772581"
                                 z3="1.95405823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.07761666"
                                 y3="-0.18788344"
                                 z3="1.48012086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3192433"
                                 y3="-0.38271711"
                                 z3="0.24034508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.29556934"
                                 y3="-3.76843085"
                                 z3="2.710641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.44798963"
                                 y3="-2.24109258"
                                 z3="2.96312625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.14694885"
                                 y3="-2.38645505"
                                 z3="3.41591587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.78621633"
                                 y3="2.38406567"
                                 z3="-1.80014268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.00323578"
                                 y3="6.49374936"
                                 z3="-0.65965731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.74572876"
                                 y3="6.8439281"
                                 z3="1.45729152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.36451085"
                                 y3="5.73090525"
                                 z3="2.76796215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.10858"
                                 y3="6.75533234"
                                 z3="2.07861953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.17524834"
                                 y3="5.93695028"
                                 z3="-2.80398897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.96943116"
                                 y3="4.53454854"
                                 z3="-3.51245425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.35760951"
                                 y3="-5.38878247"
                                 z3="-2.2933411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.75366317"
                                 y3="-5.29053544"
                                 z3="-2.94207823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.25366229"
                                 y3="3.45717665"
                                 z3="2.08911642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.66675161"
                                 y3="4.39269298"
                                 z3="-2.8978368">
                              <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 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a13" 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 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a19" 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 a42" order="S"/>
                           <bond atomRefs2="a23 a40" 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:4.0368,-2.8012,.9843;-1.778,1.4958,.5679;-1.5086,-1.9695,-.5238;.6156,-2.0812,.3395;2.1343,-3.633,-.5662;-.0691,-3.4866,-1.4359;1.4452,-4.9668,-2.2881;-1.9069,-.8688,.3295;-1.489,.4427,-.3298;2.8114,-2.2091,1.2927;-3.4031,-.9416,.584;1.7926,-2.6798,.271;-.2894,-2.5246,-.5408;-1.5482,2.7691,.1825;3.0033,-.7055,1.2341;2.4012,-2.6826,2.6764;-1.8586,3.7543,1.1244;-1.0387,3.1299,-1.0568;-1.6632,5.0927,.8316;-.8428,4.48,-1.3642;-1.1558,5.4465,-.4223;1.1538,-4.0042,-1.4123;-1.9886,6.1561,1.8382;-.3024,4.859,-2.7115;-1.3746,-.9673,1.2774;-.4171,.4193,-.5575;-2.0341,.5697,-1.2736;-2.1589,-2.2839,-1.2296;-3.6686,-1.8891,1.0554;-3.9695,-.8524,-.3466;-3.7253,-.1416,1.2492;3.764,-.3977,1.9541;2.0776,-.1879,1.4801;3.3192,-.3827,.2403;2.2956,-3.7684,2.7106;1.448,-2.2411,2.9631;3.1469,-2.3865,3.4159;-.7862,2.3841,-1.8001;-1.0032,6.4937,-.6597;-2.7457,6.8439,1.4573;-2.3645,5.7309,2.768;-1.1086,6.7553,2.0786;-.1752,5.937,-2.804;-.9694,4.5345,-3.5125;2.3576,-5.3888,-2.2933;.7537,-5.2905,-2.9421;-2.2537,3.4572,2.0891;.6668,4.3927,-2.8978;</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="4.03677"
                        y3="-2.801213"
                        z3="0.98427"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.777967"
                        y3="1.495796"
                        z3="0.567899"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.508557"
                        y3="-1.969488"
                        z3="-0.523826"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.615559"
                        y3="-2.081237"
                        z3="0.339473"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.134306"
                        y3="-3.632978"
                        z3="-0.566208"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.069133"
                        y3="-3.486603"
                        z3="-1.435877"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.445227"
                        y3="-4.966777"
                        z3="-2.288099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.906934"
                        y3="-0.868777"
                        z3="0.329491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.48898"
                        y3="0.442668"
                        z3="-0.329814"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.811389"
                        y3="-2.209132"
                        z3="1.292707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.403132"
                        y3="-0.941623"
                        z3="0.584022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.792587"
                        y3="-2.679782"
                        z3="0.271049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.289436"
                        y3="-2.524558"
                        z3="-0.54084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.548217"
                        y3="2.769141"
                        z3="0.182458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.003277"
                        y3="-0.705528"
                        z3="1.234113"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.401233"
                        y3="-2.682634"
                        z3="2.676369"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.858599"
                        y3="3.754317"
                        z3="1.124351"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.038672"
                        y3="3.129944"
                        z3="-1.056821"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.66322"
                        y3="5.092732"
                        z3="0.831587"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.842849"
                        y3="4.480032"
                        z3="-1.364208"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.155811"
                        y3="5.446537"
                        z3="-0.422263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.153784"
                        y3="-4.004164"
                        z3="-1.412343"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.988605"
                        y3="6.156125"
                        z3="1.83817"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.302409"
                        y3="4.858968"
                        z3="-2.711482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.374617"
                        y3="-0.967341"
                        z3="1.277421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.417129"
                        y3="0.4193"
                        z3="-0.55754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.034133"
                        y3="0.569688"
                        z3="-1.273612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.158871"
                        y3="-2.283937"
                        z3="-1.229559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.668574"
                        y3="-1.889068"
                        z3="1.055383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.969519"
                        y3="-0.852352"
                        z3="-0.346601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.725283"
                        y3="-0.141578"
                        z3="1.249197"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.764044"
                        y3="-0.397726"
                        z3="1.954058"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.077617"
                        y3="-0.187883"
                        z3="1.480121"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.319243"
                        y3="-0.382717"
                        z3="0.240345"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.295569"
                        y3="-3.768431"
                        z3="2.710641"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.44799"
                        y3="-2.241093"
                        z3="2.963126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.146949"
                        y3="-2.386455"
                        z3="3.415916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.786216"
                        y3="2.384066"
                        z3="-1.800143"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.003236"
                        y3="6.493749"
                        z3="-0.659657"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.745729"
                        y3="6.843928"
                        z3="1.457292"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.364511"
                        y3="5.730905"
                        z3="2.767962"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.10858"
                        y3="6.755332"
                        z3="2.07862"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.175248"
                        y3="5.93695"
                        z3="-2.803989"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.969431"
                        y3="4.534549"
                        z3="-3.512454"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.35761"
                        y3="-5.388782"
                        z3="-2.293341"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.753663"
                        y3="-5.290535"
                        z3="-2.942078"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.253662"
                        y3="3.457177"
                        z3="2.089116"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.666752"
                        y3="4.392693"
                        z3="-2.897837"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a13" 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 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a19" 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 a42" order="S"/>
                  <bond atomRefs2="a23 a40" 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:4.0368,-2.8012,.9843;-1.778,1.4958,.5679;-1.5086,-1.9695,-.5238;.6156,-2.0812,.3395;2.1343,-3.633,-.5662;-.0691,-3.4866,-1.4359;1.4452,-4.9668,-2.2881;-1.9069,-.8688,.3295;-1.489,.4427,-.3298;2.8114,-2.2091,1.2927;-3.4031,-.9416,.584;1.7926,-2.6798,.271;-.2894,-2.5246,-.5408;-1.5482,2.7691,.1825;3.0033,-.7055,1.2341;2.4012,-2.6826,2.6764;-1.8586,3.7543,1.1244;-1.0387,3.1299,-1.0568;-1.6632,5.0927,.8316;-.8428,4.48,-1.3642;-1.1558,5.4465,-.4223;1.1538,-4.0042,-1.4123;-1.9886,6.1561,1.8382;-.3024,4.859,-2.7115;-1.3746,-.9673,1.2774;-.4171,.4193,-.5575;-2.0341,.5697,-1.2736;-2.1589,-2.2839,-1.2296;-3.6686,-1.8891,1.0554;-3.9695,-.8524,-.3466;-3.7253,-.1416,1.2492;3.764,-.3977,1.9541;2.0776,-.1879,1.4801;3.3192,-.3827,.2403;2.2956,-3.7684,2.7106;1.448,-2.2411,2.9631;3.1469,-2.3865,3.4159;-.7862,2.3841,-1.8001;-1.0032,6.4937,-.6597;-2.7457,6.8439,1.4573;-2.3645,5.7309,2.768;-1.1086,6.7553,2.0786;-.1752,5.937,-2.804;-.9694,4.5345,-3.5125;2.3576,-5.3888,-2.2933;.7537,-5.2905,-2.9421;-2.2537,3.4572,2.0891;.6668,4.3927,-2.8978;</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">2773</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2372.1508</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1362.4224</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">-1111.29849148</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2046.19115818</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3157.48964966</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5579.28158948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2421.79193983</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03262294</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2217.72556047</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1106.42706899</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440284</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999939623287</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999939623287</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999879246574</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.874969520760</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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19.9974 20.1176 20.2690 20.4264 20.4953 20.6248 20.6923 20.7895 20.9870 21.0889 21.1653 21.3146 21.3718 21.4300 21.6851 21.8256 22.0032 22.2454 22.2772 22.7313 22.7699 22.9510 23.1748 23.2949 23.3451 23.6854 23.8256 24.0672 24.1686 24.3125 24.4670 24.5830 24.6784 25.1029 25.2452 25.2845 25.3316 25.5092 25.6953 25.9787 25.9988 26.1316 26.1676 26.3592 26.4643 26.5914 26.7698 27.0109 27.0882 27.2026 27.2068 27.2953 27.5275 27.7337 27.9188 27.9317 28.2542 28.2886 28.6347 28.6907 28.9094 29.1129 29.1630 29.2604 29.3648 29.4384 29.5921 29.7692 29.8405 29.9553 30.0564 30.2141 30.2907 30.4850 30.6176 30.7264 30.7352 31.0204 31.1314 31.2342 31.4410 31.5855 31.6040 31.9431 32.0078 32.1303 32.3544 32.6706 32.8127 32.9149 33.1971 33.5584 33.6085 33.6782 33.7796 33.8872 33.9678 34.0881 34.2004 34.2700 34.3758 34.8417 34.9118 35.1971 35.3299 35.6900 35.7974 35.9010 36.0062 36.3202 36.4037 36.4375 36.7479 36.8322 36.8620 37.0639 37.1963 37.3646 37.8301 37.9491 38.0651 38.1100 38.2957 38.3911 38.4476 38.5848 38.7870 39.1772 39.2355 39.3365 39.3564 39.5498 39.6462 39.7408 39.9182 40.0639 40.2457 40.3065 40.4832 40.6137 40.6621 40.8200 40.9068 41.0469 41.0733 41.4339 41.8082 41.9324 41.9372 42.0605 42.1787 42.2776 42.3212 42.3976 42.5004 42.6941 42.7738 42.9761 42.9950 43.0494 43.2619 43.2715 43.6001 43.6517 43.7543 43.8583 44.0995 44.2802 44.4167 44.5450 44.6825 44.8128 44.8370 45.0790 45.2800 45.4199 45.7370 45.7876 45.9750 46.1839 46.2545 46.4858 46.6732 46.7683 46.8646 46.9054 47.1210 47.2197 47.2785 47.3200 47.3912 47.6293 47.7698 47.9330 48.0169 48.0630 48.2319 48.3921 48.6847 48.8538 49.1790 49.2057 49.4914 49.7104 49.9358 50.1713 50.2469 50.4165 50.5831 50.9469 51.0043 51.0437 51.4872 51.5502 52.1318 52.6914 52.7259 53.4214 53.7866 54.3260 54.5934 54.7338 55.0061 55.1216 55.5376 55.6535 55.8521 56.0927 56.2858 56.6090 56.9672 57.1174 57.6733 57.9607 58.2089 58.7700 58.8058 59.0111 59.3373 59.3495 59.6110 60.0808 60.3531 60.4080 60.5983 60.8422 60.9531 61.1132 61.3994 61.4669 61.8465 62.0409 62.4161 62.4976 62.7745 63.1535 63.2077 63.6382 63.8223 63.9178 64.0445 64.1676 64.5287 64.7228 64.9604 65.1865 65.5130 65.7795 66.0325 66.3425 66.6504 66.9375 67.0989 67.5944 67.9157 68.1219 68.2976 68.3990 68.8723 69.2617 69.6584 69.9891 70.1902 70.3841 70.6745 71.0425 71.3424 71.3580 71.6610 71.8649 71.8761 72.0835 72.4729 72.5501 72.6274 72.9585 73.0774 73.2922 73.5594 73.6970 74.2016 74.4151 75.0475 75.1381 75.2587 75.6482 76.1825 76.4082 76.4873 76.6411 76.7858 76.8994 77.1281 77.6490 77.6718 77.8602 78.0751 78.2731 78.6143 78.6730 78.7143 79.0073 79.1351 79.2047 79.3212 79.4569 79.8215 79.8534 79.9601 79.9893 80.1741 80.3236 80.4092 80.6356 81.0819 81.1578 81.2687 81.2834 81.4144 81.5272 81.7511 81.7942 81.8781 81.9041 82.1318 82.2425 82.3364 82.4297 82.6931 82.7781 83.0005 83.1052 83.1906 83.3227 83.4482 83.5633 83.6691 83.8288 83.8903 84.0244 84.2037 84.2435 84.2915 84.5880 84.6912 84.8233 84.8803 84.9598 85.1811 85.2117 85.2683 85.4594 85.6596 85.8382 86.0424 86.2070 86.2476 86.4519 86.5677 86.7330 86.8669 87.0116 87.1230 87.2176 87.2575 87.4181 87.6364 87.6506 87.8732 87.9500 88.3073 88.4064 88.4880 88.6260 88.8333 88.9433 88.9619 89.0737 89.1225 89.4244 89.5964 89.8213 89.9504 90.0207 90.2803 90.5712 90.6513 90.8444 90.9293 91.1558 91.3477 91.7300 91.8217 91.8620 92.0710 92.1226 92.1895 92.3109 92.4656 92.5840 92.7654 92.9562 93.2131 93.3831 93.5102 93.6782 93.8592 93.9383 94.0582 94.1540 94.2364 94.3336 94.4000 94.7004 94.7262 94.7918 94.9324 95.0954 95.2600 95.4286 95.5417 95.6948 95.8142 96.2229 96.3751 96.4992 96.6986 96.9030 97.0111 97.0512 97.3195 97.5012 97.6672 97.8476 97.9693 98.0560 98.2121 98.4478 98.5359 98.5861 98.8371 98.8842 99.0792 99.1439 99.2771 99.3185 99.4494 99.5833 99.8723 100.0185 100.1290 100.1501 100.6101 100.6770 100.7403 100.8944 100.9544 101.1588 101.2109 101.4645 101.6043 101.6207 101.8433 102.0158 102.2193 102.3458 102.4256 102.6863 102.9287 103.2779 103.5471 103.5667 103.8202 103.9837 104.3392 104.4209 104.5084 104.7014 104.7988 105.2364 105.2931 105.5707 105.5864 105.9762 106.0413 106.1260 106.2881 106.4931 106.7731 107.0461 107.0746 107.2126 107.2589 107.6418 107.9234 108.1075 108.2080 108.3231 108.4639 108.5655 108.7041 108.8260 108.8960 109.0673 109.3823 109.5955 109.7732 109.8456 109.8952 110.0196 110.2369 110.4471 110.5934 110.7879 110.8214 110.8881 111.2388 111.3593 111.5724 111.7995 112.0831 112.1084 112.2420 112.4278 112.4757 112.5189 112.7273 112.8279 112.9726 113.1726 113.4716 113.5422 113.7066 113.7296 113.7933 113.8340 113.8827 114.0916 114.2308 114.4274 114.6512 114.7732 114.8310 114.9913 115.2850 115.3691 115.3998 115.4111 115.4985 115.5531 115.7572 115.7900 115.9297 116.0941 116.1882 116.5554 116.6751 117.3093 117.3412 117.5050 117.7083 117.7811 117.9916 118.0292 118.2282 118.3474 118.6246 118.8375 118.9788 119.1351 119.2329 119.2509 119.4162 119.7565 120.1138 120.2004 120.3810 120.5956 120.7168 120.8383 121.3070 121.5466 121.7063 121.7749 122.0266 122.2768 122.6768 122.7725 122.9333 123.0787 123.3051 123.3728 123.4693 123.7086 123.8562 124.1974 124.4313 124.5707 124.8936 125.0772 125.3588 125.8121 125.9036 126.0004 126.6257 126.7737 127.1710 127.3324 127.5149 127.9328 128.2731 128.5843 128.8090 128.9956 129.3549 129.7240 130.0144 130.1306 130.4429 130.5811 130.8491 130.8665 130.9585 131.1130 131.2355 131.4156 131.6214 131.9395 132.0923 132.2751 132.4120 132.5695 132.7622 132.8470 132.9768 133.1729 133.4058 133.6477 133.7505 134.0294 134.1328 134.2877 134.7928 134.9631 135.6248 135.6636 135.8022 136.1856 136.3086 136.4438 136.6626 137.1647 137.2255 137.5793 137.9634 138.3822 138.6440 138.8561 139.5544 139.7946 139.9437 140.0592 140.3141 140.6176 141.2025 141.2482 141.3607 141.4141 141.7235 142.0011 142.1607 142.3849 142.4476 142.6366 142.9881 143.0260 143.2076 143.7557 143.9224 144.1421 144.3056 144.4436 144.6807 144.9247 145.0787 145.2880 145.5103 145.7653 145.8783 145.9471 146.0162 146.2218 146.5148 146.6258 146.7105 147.0912 147.3000 147.5011 147.6957 148.0630 148.1862 148.2481 148.4084 148.7246 148.8263 149.0877 149.1211 149.1984 149.3131 149.5983 149.6624 149.9106 150.1513 150.3908 150.5345 150.7216 150.8379 150.9427 151.1114 151.5401 151.6500 151.9654 152.3348 152.7407 152.9018 153.2036 153.7816 153.8723 154.0571 154.2538 154.3792 154.5906 155.0028 155.1993 155.4587 155.5981 155.9641 156.1565 156.4811 156.6694 156.7465 156.7951 157.1215 157.3815 157.4897 157.6435 157.7885 158.1644 158.3065 158.5363 158.6012 158.8496 158.9299 159.0762 159.3890 160.1308 160.2029 160.5808 161.0967 162.3789 162.6998 163.8379 164.4162 165.0586 165.6532 165.9995 167.2599 167.6229 168.8473 169.6893 171.3769 172.3489 173.9779 175.5859 176.3900 180.2054 180.7096 183.1940 185.5947 187.1444 188.3439 188.8803 190.4404 190.6498 191.2371 193.2282 193.3381 194.2815 195.2801 200.8418 201.3912 202.6735 204.2855 208.2549 232.1738 233.7614 245.1585 245.9060 249.0052 619.9748 620.5285 632.8952 633.3337 635.9517 636.2057 637.4978 639.4560 639.9400 641.3804 642.8110 645.7927 647.5833 647.9321 648.4742 650.1566 657.2109 885.8370 885.8804 893.1128 902.9965 910.0420 1215.3846 1568.9894</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">-0.262872 -0.329499 -0.218765 -0.474194 -0.390202 -0.437010 -0.248633 0.166285 -0.036887 0.340217 -0.270415 0.208694 0.392445 0.349060 -0.304009 -0.313059 -0.306611 -0.239468 0.042861 -0.025124 -0.249571 0.354006 -0.212538 -0.217178 0.067857 0.110950 0.107048 0.162038 0.102933 0.089469 0.091100 0.104358 0.093277 0.108450 0.109511 0.097216 0.103053 0.118516 0.122541 0.101972 0.091072 0.101771 0.089508 0.102737 0.192333 0.189490 0.122811 0.102458</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">9.2629 8.3295 7.2188 7.4742 7.3902 7.4370 7.2486 5.8337 6.0369 5.6598 6.2704 5.7913 5.6076 5.6509 6.3040 6.3131 6.3066 6.2395 5.9571 6.0251 6.2496 5.6460 6.2125 6.2172 0.9321 0.8890 0.8930 0.8380 0.8971 0.9105 0.9089 0.8956 0.9067 0.8916 0.8905 0.9028 0.8969 0.8815 0.8775 0.8980 0.9089 0.8982 0.9105 0.8973 0.8077 0.8105 0.8772 0.8975</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">-0.2629 -0.3295 -0.2188 -0.4742 -0.3902 -0.4370 -0.2486 0.1663 -0.0369 0.3402 -0.2704 0.2087 0.3924 0.3491 -0.3040 -0.3131 -0.3066 -0.2395 0.0429 -0.0251 -0.2496 0.3540 -0.2125 -0.2172 0.0679 0.1110 0.1070 0.1620 0.1029 0.0895 0.0911 0.1044 0.0933 0.1084 0.1095 0.0972 0.1031 0.1185 0.1225 0.1020 0.0911 0.1018 0.0895 0.1027 0.1923 0.1895 0.1228 0.1025</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.0086 2.0685 3.2010 2.9352 3.0188 2.9864 3.2029 3.8140 3.8394 3.9150 3.9138 4.0605 4.2281 3.7717 3.9334 3.9308 4.0239 3.8524 3.7419 3.8311 3.9333 4.3327 3.8973 3.9021 1.0385 0.9992 0.9963 1.0305 1.0071 1.0034 1.0162 1.0067 1.0129 1.0062 1.0081 1.0114 1.0054 1.0221 1.0111 0.9949 1.0062 0.9952 1.0058 0.9945 1.0097 1.0110 1.0206 0.9952</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.0086 2.0685 3.2010 2.9352 3.0188 2.9864 3.2029 3.8140 3.8394 3.9150 3.9138 4.0605 4.2281 3.7717 3.9334 3.9308 4.0239 3.8524 3.7419 3.8311 3.9333 4.3327 3.8973 3.9021 1.0385 0.9992 0.9963 1.0305 1.0071 1.0034 1.0162 1.0067 1.0129 1.0062 1.0081 1.0114 1.0054 1.0221 1.0111 0.9949 1.0062 0.9952 1.0058 0.9945 1.0097 1.0110 1.0206 0.9952</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">1.0179 0.8957 1.0765 0.8796 1.2886 0.9612 1.4625 1.3344 1.5618 1.3825 1.4529 1.4888 1.2947 0.9540 0.9551 0.9593 0.9467 1.0075 0.9836 0.9763 0.9232 0.9617 0.9606 0.9987 0.9800 0.9954 1.3434 1.3544 0.9915 0.9760 0.9847 0.9794 0.9755 0.9904 1.4628 0.9809 1.3656 0.9731 1.3540 0.9483 1.4574 0.9485 0.9880 0.9820 0.9999 0.9829 0.9972 0.9823 0.9842</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">-0.020289655</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1111.318781134860</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-12.12205 10.75921 -1.36284 22.51223 -22.51530 -0.00307 3.22634 -4.17185 -0.94550</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.65871</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.21611</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
