<?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 F F O O O O O N C C C C C C C C C C C C C C C C C C C 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 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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="-4.650187"
                        y3="-3.259121"
                        z3="-0.405507"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.938875"
                        y3="-1.828396"
                        z3="1.174774"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.435253"
                        y3="-1.306051"
                        z3="-0.849778"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.87724"
                        y3="-1.388998"
                        z3="1.281592"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.985251"
                        y3="1.433576"
                        z3="-1.839394"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.479045"
                        y3="1.289312"
                        z3="-1.852817"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.228054"
                        y3="1.697092"
                        z3="1.260147"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.620622"
                        y3="3.65641"
                        z3="-0.046213"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.928111"
                        y3="-0.265444"
                        z3="0.276289"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.257081"
                        y3="-1.293778"
                        z3="1.191335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.289677"
                        y3="0.185946"
                        z3="-0.309556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.143018"
                        y3="-0.052084"
                        z3="1.189735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.917194"
                        y3="-2.191442"
                        z3="0.118214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.635465"
                        y3="-1.223559"
                        z3="-0.841845"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.866187"
                        y3="-0.914655"
                        z3="0.74389"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.963061"
                        y3="0.579684"
                        z3="-0.860291"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.786507"
                        y3="0.025287"
                        z3="-0.373036"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.535671"
                        y3="0.423156"
                        z3="-0.971371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.743455"
                        y3="-0.278821"
                        z3="-0.6525"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.750704"
                        y3="0.312495"
                        z3="0.112489"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.997738"
                        y3="-1.497335"
                        z3="-1.255091"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.54888"
                        y3="1.6384"
                        z3="0.782717"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.235265"
                        y3="-2.098096"
                        z3="-1.084701"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.160859"
                        y3="-1.430525"
                        z3="-0.308797"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.548636"
                        y3="-1.964627"
                        z3="-0.092528"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.141692"
                        y3="2.955661"
                        z3="1.791489"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.496579"
                        y3="3.986776"
                        z3="0.738561"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.849972"
                        y3="3.766149"
                        z3="0.635393"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.190787"
                        y3="-1.786213"
                        z3="2.161024"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.035612"
                        y3="0.933929"
                        z3="-0.577043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.710972"
                        y3="0.795849"
                        z3="1.724284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.115494"
                        y3="-0.271582"
                        z3="1.632751"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.632727"
                        y3="-2.854175"
                        z3="0.604052"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.193315"
                        y3="-2.828098"
                        z3="-0.391337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.342021"
                        y3="-1.35936"
                        z3="-1.882532"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.716365"
                        y3="-1.353333"
                        z3="-0.794246"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.239275"
                        y3="-1.9800"
                        z3="-1.857916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.761087"
                        y3="2.437903"
                        z3="0.060548"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.271939"
                        y3="1.746344"
                        z3="1.598743"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.450592"
                        y3="-3.048489"
                        z3="-1.550966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.990425"
                        y3="2.770715"
                        z3="2.453359"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.662455"
                        y3="3.364318"
                        z3="2.415456"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.335475"
                        y3="4.128019"
                        z3="0.044242"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.647972"
                        y3="4.945799"
                        z3="1.252367"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.996913"
                        y3="2.98211"
                        z3="1.38519"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.649606"
                        y3="3.683409"
                        z3="-0.099928"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.948752"
                        y3="4.735639"
                        z3="1.137151"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.039865"
                        y3="1.607499"
                        z3="-2.11473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.6502,-3.2591,-.4055;-4.9389,-1.8284,1.1748;-5.4353,-1.3061,-.8498;.8772,-1.389,1.2816;2.9853,1.4336,-1.8394;.479,1.2893,-1.8528;-.2281,1.6971,1.2601;1.6206,3.6564,-.0462;-2.9281,-.2654,.2763;3.2571,-1.2938,1.1913;4.2897,.1859,-.3096;4.143,-.0521,1.1897;3.9172,-2.1914,.1182;4.6355,-1.2236,-.8418;1.8662,-.9147,.7439;2.9631,.5797,-.8603;1.7865,.0253,-.373;.5357,.4232,-.9714;-.7435,-.2788,-.6525;-1.7507,.3125,.1125;-.9977,-1.4973,-1.2551;-1.5489,1.6384,.7827;-2.2353,-2.0981,-1.0847;-3.1609,-1.4305,-.3088;-4.5486,-1.9646,-.0925;.1417,2.9557,1.7915;.4966,3.9868,.7386;2.85,3.7661,.6354;3.1908,-1.7862,2.161;5.0356,.9339,-.577;3.711,.7958,1.7243;5.1155,-.2716,1.6328;4.6327,-2.8542,.6041;3.1933,-2.8281,-.3913;4.342,-1.3594,-1.8825;5.7164,-1.3533,-.7942;-.2393,-1.98,-1.8579;-1.7611,2.4379,.0605;-2.2719,1.7463,1.5987;-2.4506,-3.0485,-1.551;.9904,2.7707,2.4534;-.6625,3.3643,2.4155;-.3355,4.128,.0442;.648,4.9458,1.2524;2.9969,2.9821,1.3852;3.6496,3.6834,-.0999;2.9488,4.7356,1.1372;2.0399,1.6075,-2.1147;</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">1592</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2886.3537232220 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">1.323e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.463 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">0.223 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.692 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="-4.65018669"
                                 y3="-3.25912098"
                                 z3="-0.40550698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.93887502"
                                 y3="-1.8283961"
                                 z3="1.17477411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.43525287"
                                 y3="-1.30605089"
                                 z3="-0.84977827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.87724034"
                                 y3="-1.38899842"
                                 z3="1.28159224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.98525137"
                                 y3="1.43357555"
                                 z3="-1.8393941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.47904542"
                                 y3="1.28931192"
                                 z3="-1.85281663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.22805394"
                                 y3="1.69709179"
                                 z3="1.26014685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.62062213"
                                 y3="3.65640995"
                                 z3="-0.04621253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.92811099"
                                 y3="-0.26544429"
                                 z3="0.27628889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.25708106"
                                 y3="-1.29377754"
                                 z3="1.19133531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.28967711"
                                 y3="0.18594578"
                                 z3="-0.30955579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.14301787"
                                 y3="-0.0520837"
                                 z3="1.18973536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.91719385"
                                 y3="-2.19144152"
                                 z3="0.11821385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.63546454"
                                 y3="-1.22355907"
                                 z3="-0.84184505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.86618688"
                                 y3="-0.91465513"
                                 z3="0.74389029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.96306061"
                                 y3="0.57968434"
                                 z3="-0.86029137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.78650677"
                                 y3="0.02528735"
                                 z3="-0.37303615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.53567119"
                                 y3="0.423156"
                                 z3="-0.97137095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.74345486"
                                 y3="-0.27882101"
                                 z3="-0.65250025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.75070416"
                                 y3="0.31249491"
                                 z3="0.11248936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.99773799"
                                 y3="-1.49733486"
                                 z3="-1.25509052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.54887979"
                                 y3="1.63840004"
                                 z3="0.78271733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.23526496"
                                 y3="-2.09809605"
                                 z3="-1.08470093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.16085871"
                                 y3="-1.4305255"
                                 z3="-0.3087973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.54863586"
                                 y3="-1.96462661"
                                 z3="-0.09252826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.14169167"
                                 y3="2.95566111"
                                 z3="1.79148874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.49657855"
                                 y3="3.98677559"
                                 z3="0.73856141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.8499718"
                                 y3="3.76614895"
                                 z3="0.63539293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.19078723"
                                 y3="-1.78621349"
                                 z3="2.16102427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.03561179"
                                 y3="0.93392876"
                                 z3="-0.57704349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.71097162"
                                 y3="0.79584906"
                                 z3="1.72428447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.11549351"
                                 y3="-0.27158207"
                                 z3="1.63275115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.63272745"
                                 y3="-2.85417452"
                                 z3="0.60405245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.19331481"
                                 y3="-2.82809844"
                                 z3="-0.39133721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.34202068"
                                 y3="-1.35936038"
                                 z3="-1.88253213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.71636512"
                                 y3="-1.35333279"
                                 z3="-0.79424589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.23927515"
                                 y3="-1.98000018"
                                 z3="-1.85791598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.76108738"
                                 y3="2.43790335"
                                 z3="0.06054813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.27193946"
                                 y3="1.74634418"
                                 z3="1.59874322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.45059228"
                                 y3="-3.0484888"
                                 z3="-1.55096552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.99042479"
                                 y3="2.77071469"
                                 z3="2.45335852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.66245487"
                                 y3="3.36431805"
                                 z3="2.4154559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.33547505"
                                 y3="4.12801901"
                                 z3="0.04424243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.64797226"
                                 y3="4.94579881"
                                 z3="1.25236733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.99691257"
                                 y3="2.98211021"
                                 z3="1.38519038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.64960557"
                                 y3="3.68340853"
                                 z3="-0.09992836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.94875204"
                                 y3="4.73563886"
                                 z3="1.13715131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.03986503"
                                 y3="1.60749853"
                                 z3="-2.11472965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H20F3NO5">
                           <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.2022095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.6502,-3.2591,-.4055;-4.9389,-1.8284,1.1748;-5.4353,-1.3061,-.8498;.8772,-1.389,1.2816;2.9853,1.4336,-1.8394;.479,1.2893,-1.8528;-.2281,1.6971,1.2601;1.6206,3.6564,-.0462;-2.9281,-.2654,.2763;3.2571,-1.2938,1.1913;4.2897,.1859,-.3096;4.143,-.0521,1.1897;3.9172,-2.1914,.1182;4.6355,-1.2236,-.8418;1.8662,-.9147,.7439;2.9631,.5797,-.8603;1.7865,.0253,-.373;.5357,.4232,-.9714;-.7435,-.2788,-.6525;-1.7507,.3125,.1125;-.9977,-1.4973,-1.2551;-1.5489,1.6384,.7827;-2.2353,-2.0981,-1.0847;-3.1609,-1.4305,-.3088;-4.5486,-1.9646,-.0925;.1417,2.9557,1.7915;.4966,3.9868,.7386;2.85,3.7661,.6354;3.1908,-1.7862,2.161;5.0356,.9339,-.577;3.711,.7958,1.7243;5.1155,-.2716,1.6328;4.6327,-2.8542,.6041;3.1933,-2.8281,-.3913;4.342,-1.3594,-1.8825;5.7164,-1.3533,-.7942;-.2393,-1.98,-1.8579;-1.7611,2.4379,.0605;-2.2719,1.7463,1.5987;-2.4506,-3.0485,-1.551;.9904,2.7707,2.4534;-.6625,3.3643,2.4155;-.3355,4.128,.0442;.648,4.9458,1.2524;2.9969,2.9821,1.3852;3.6496,3.6834,-.0999;2.9488,4.7356,1.1372;2.0399,1.6075,-2.1147;</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 "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.650187"
                        y3="-3.259121"
                        z3="-0.405507"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.938875"
                        y3="-1.828396"
                        z3="1.174774"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.435253"
                        y3="-1.306051"
                        z3="-0.849778"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.87724"
                        y3="-1.388998"
                        z3="1.281592"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.985251"
                        y3="1.433576"
                        z3="-1.839394"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.479045"
                        y3="1.289312"
                        z3="-1.852817"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.228054"
                        y3="1.697092"
                        z3="1.260147"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.620622"
                        y3="3.65641"
                        z3="-0.046213"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.928111"
                        y3="-0.265444"
                        z3="0.276289"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.257081"
                        y3="-1.293778"
                        z3="1.191335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.289677"
                        y3="0.185946"
                        z3="-0.309556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.143018"
                        y3="-0.052084"
                        z3="1.189735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.917194"
                        y3="-2.191442"
                        z3="0.118214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.635465"
                        y3="-1.223559"
                        z3="-0.841845"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.866187"
                        y3="-0.914655"
                        z3="0.74389"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.963061"
                        y3="0.579684"
                        z3="-0.860291"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.786507"
                        y3="0.025287"
                        z3="-0.373036"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.535671"
                        y3="0.423156"
                        z3="-0.971371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.743455"
                        y3="-0.278821"
                        z3="-0.6525"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.750704"
                        y3="0.312495"
                        z3="0.112489"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.997738"
                        y3="-1.497335"
                        z3="-1.255091"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.54888"
                        y3="1.6384"
                        z3="0.782717"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.235265"
                        y3="-2.098096"
                        z3="-1.084701"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.160859"
                        y3="-1.430525"
                        z3="-0.308797"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.548636"
                        y3="-1.964627"
                        z3="-0.092528"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.141692"
                        y3="2.955661"
                        z3="1.791489"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.496579"
                        y3="3.986776"
                        z3="0.738561"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.849972"
                        y3="3.766149"
                        z3="0.635393"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.190787"
                        y3="-1.786213"
                        z3="2.161024"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.035612"
                        y3="0.933929"
                        z3="-0.577043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.710972"
                        y3="0.795849"
                        z3="1.724284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.115494"
                        y3="-0.271582"
                        z3="1.632751"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.632727"
                        y3="-2.854175"
                        z3="0.604052"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.193315"
                        y3="-2.828098"
                        z3="-0.391337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.342021"
                        y3="-1.35936"
                        z3="-1.882532"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.716365"
                        y3="-1.353333"
                        z3="-0.794246"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.239275"
                        y3="-1.9800"
                        z3="-1.857916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.761087"
                        y3="2.437903"
                        z3="0.060548"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.271939"
                        y3="1.746344"
                        z3="1.598743"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.450592"
                        y3="-3.048489"
                        z3="-1.550966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.990425"
                        y3="2.770715"
                        z3="2.453359"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.662455"
                        y3="3.364318"
                        z3="2.415456"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.335475"
                        y3="4.128019"
                        z3="0.044242"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.647972"
                        y3="4.945799"
                        z3="1.252367"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.996913"
                        y3="2.98211"
                        z3="1.38519"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.649606"
                        y3="3.683409"
                        z3="-0.099928"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.948752"
                        y3="4.735639"
                        z3="1.137151"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.039865"
                        y3="1.607499"
                        z3="-2.11473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.6502,-3.2591,-.4055;-4.9389,-1.8284,1.1748;-5.4353,-1.3061,-.8498;.8772,-1.389,1.2816;2.9853,1.4336,-1.8394;.479,1.2893,-1.8528;-.2281,1.6971,1.2601;1.6206,3.6564,-.0462;-2.9281,-.2654,.2763;3.2571,-1.2938,1.1913;4.2897,.1859,-.3096;4.143,-.0521,1.1897;3.9172,-2.1914,.1182;4.6355,-1.2236,-.8418;1.8662,-.9147,.7439;2.9631,.5797,-.8603;1.7865,.0253,-.373;.5357,.4232,-.9714;-.7435,-.2788,-.6525;-1.7507,.3125,.1125;-.9977,-1.4973,-1.2551;-1.5489,1.6384,.7827;-2.2353,-2.0981,-1.0847;-3.1609,-1.4305,-.3088;-4.5486,-1.9646,-.0925;.1417,2.9557,1.7915;.4966,3.9868,.7386;2.85,3.7661,.6354;3.1908,-1.7862,2.161;5.0356,.9339,-.577;3.711,.7958,1.7243;5.1155,-.2716,1.6328;4.6327,-2.8542,.6041;3.1933,-2.8281,-.3913;4.342,-1.3594,-1.8825;5.7164,-1.3533,-.7942;-.2393,-1.98,-1.8579;-1.7611,2.4379,.0605;-2.2719,1.7463,1.5987;-2.4506,-3.0485,-1.551;.9904,2.7707,2.4534;-.6625,3.3643,2.4155;-.3355,4.128,.0442;.648,4.9458,1.2524;2.9969,2.9821,1.3852;3.6496,3.6834,-.0999;2.9488,4.7356,1.1372;2.0399,1.6075,-2.1147;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</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 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</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">2427.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1384.0838</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! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1466.65542814</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2886.35372322</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4353.00915136</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7753.08835089</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3400.07919952</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05330383</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.52618820</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.87076006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00395974</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000079142199</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000079142199</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000158284399</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.548221947449</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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-9.3262 -9.2419 0.3299 0.7101 1.0629 1.2628 3.0905 3.5892 3.6876 3.8644 4.0860 4.2899 4.4788 4.5170 4.5764 4.7129 4.8784 5.0057 5.0235 5.1310 5.3658 5.4267 5.5239 5.6382 5.6890 5.8354 5.9711 6.1692 6.2135 6.3229 6.4131 6.4277 6.5867 6.7116 6.8437 6.9562 7.0249 7.0965 7.1713 7.2307 7.4208 7.4838 7.7931 7.8104 7.9889 8.1053 8.2539 8.4310 8.4844 8.7610 8.7843 8.8671 8.9370 9.0824 9.2746 9.3485 9.4159 9.4465 9.5949 9.7086 9.8269 10.0001 10.0210 10.1751 10.2630 10.4151 10.6485 10.7937 10.9271 11.0155 11.1111 11.1390 11.2767 11.3893 11.5222 11.6881 11.8149 11.8641 11.8729 12.0751 12.1104 12.2256 12.2605 12.4579 12.5379 12.7349 12.8842 12.9199 13.0134 13.1756 13.2230 13.2922 13.3542 13.4408 13.6003 13.6640 13.8564 13.8879 13.9158 14.0135 14.1551 14.1690 14.2253 14.3053 14.3558 14.4984 14.6278 14.6932 14.7318 14.8985 15.0347 15.1956 15.2572 15.3672 15.3784 15.4950 15.5340 15.6896 15.7725 15.8699 15.9840 16.0396 16.1761 16.2449 16.2799 16.5222 16.6680 16.6958 16.8784 16.9156 17.1168 17.2645 17.2916 17.4104 17.5761 17.6632 17.7861 17.9008 18.0525 18.3028 18.4799 18.5905 18.7286 18.9054 18.9560 19.2929 19.3213 19.7210 19.8429 19.9421 20.0987 20.2274 20.3115 20.5032 20.7048 20.7983 21.1120 21.1900 21.2493 21.4991 21.5735 21.7359 21.8606 21.9759 22.1548 22.3938 22.4665 22.6451 22.8040 22.8667 22.9474 23.0884 23.2962 23.4671 23.5297 23.6607 23.6940 23.9509 24.1374 24.2560 24.3738 24.4137 24.5383 24.7347 24.7965 24.9060 25.0502 25.1311 25.3330 25.4090 25.5661 25.6571 25.8393 25.9008 26.0966 26.3479 26.3854 26.6496 26.8112 26.8785 27.0165 27.1191 27.2091 27.3289 27.5600 27.6198 27.7844 27.8511 28.0125 28.0954 28.2542 28.4148 28.4784 28.6490 28.7419 28.8304 28.9811 29.0781 29.1550 29.3050 29.4046 29.5531 29.5979 29.7811 29.9585 30.2361 30.5624 30.6689 30.8688 30.9607 31.1475 31.2721 31.3421 31.3794 31.6973 31.9342 31.9903 32.0952 32.2270 32.3637 32.4439 32.8475 32.9016 33.0000 33.1309 33.2883 33.4256 33.4711 33.7058 33.8099 33.9065 34.1851 34.2225 34.3745 34.4754 34.6225 34.9162 35.0097 35.1344 35.3538 35.4057 35.4733 35.6825 35.7431 36.0037 36.0840 36.1602 36.2987 36.4763 36.5428 36.6158 36.6878 37.0019 37.3202 37.4302 37.5160 37.7514 37.9178 38.1027 38.2464 38.3070 38.5445 38.6759 38.8053 38.8514 39.2392 39.3322 39.5594 39.6868 39.8497 40.0372 40.1483 40.2622 40.4443 40.7402 40.8854 40.9392 41.1389 41.2454 41.3911 41.5159 41.7262 41.7860 41.9309 42.0051 42.0360 42.2668 42.3865 42.4999 42.6224 42.7189 42.9896 43.0345 43.2204 43.2543 43.4389 43.6838 43.7398 43.8826 43.9806 44.1148 44.2692 44.4539 44.6423 44.7742 44.9331 45.1940 45.6286 45.6722 45.8239 45.8868 45.9619 46.3654 46.4662 46.7401 46.9280 46.9419 47.0966 47.2928 47.4620 47.5587 47.7213 47.8854 48.1364 48.2055 48.4606 48.6442 49.0029 49.1603 49.4076 49.8225 49.8302 49.9815 50.0820 50.4020 50.7362 50.9019 51.1375 51.4618 51.5968 51.7193 52.0196 52.3056 52.4103 52.8002 52.9673 53.1022 53.3682 53.6735 53.9644 54.2196 54.5292 54.6768 54.7780 54.9672 55.1709 55.3820 55.6932 55.8630 55.9179 56.2430 56.4258 56.7874 56.8133 56.9942 57.2915 57.4687 57.5055 57.8089 58.3254 58.5332 58.6244 58.7443 58.9616 59.1575 59.5290 59.9541 59.9799 60.0897 60.1915 60.2139 60.4028 60.7018 60.9227 61.1741 61.2144 61.2944 61.4516 61.7329 61.9674 62.1171 62.5074 62.8389 62.9569 63.1454 63.3283 63.6246 63.6969 63.9757 64.2068 64.5151 64.7145 64.7787 65.1502 65.3319 65.4002 65.5364 65.8684 65.9194 66.1233 66.5199 66.6597 66.7106 66.9905 67.3367 67.4554 67.6586 67.7016 68.1288 68.1932 68.2864 68.5666 69.1420 69.4494 69.5773 70.0783 70.1549 70.4953 70.6462 70.8161 71.2193 71.2753 71.6198 71.6923 72.0179 72.1316 72.3491 72.3728 72.5780 72.9616 73.2281 73.4275 73.5592 73.7932 74.0419 74.2181 74.4080 74.4978 74.5677 75.0698 75.1815 75.4863 75.5547 75.8172 75.8780 76.1663 76.3025 76.5583 76.6908 76.7558 77.1022 77.3836 77.4422 77.6015 77.8313 77.9558 78.0343 78.2431 78.3748 78.4561 78.6439 78.8215 79.1133 79.1518 79.2649 79.4678 79.5571 79.9593 80.2010 80.3263 80.4176 80.5300 80.7771 80.8422 80.9217 81.1759 81.2111 81.4169 81.4777 81.7342 81.9826 82.0552 82.2607 82.4211 82.4906 82.8010 82.9790 83.0620 83.1875 83.3315 83.4477 83.5089 83.7250 83.8440 84.1045 84.1900 84.2830 84.5194 84.5399 84.7650 85.0300 85.0874 85.2280 85.2938 85.6177 85.7627 85.7921 86.0918 86.1226 86.3110 86.3639 86.7243 86.7528 86.9054 87.0514 87.2341 87.2911 87.3615 87.5443 87.7123 87.7874 87.8023 87.9193 88.0345 88.1765 88.2956 88.4149 88.6105 88.9192 88.9599 89.0362 89.1306 89.2346 89.3375 89.4442 89.6108 89.7875 89.9624 90.0194 90.0795 90.3127 90.4596 90.6363 90.6866 90.7367 90.8013 91.0995 91.2640 91.4718 91.5117 91.5649 91.8512 91.9517 92.0859 92.1900 92.3134 92.3990 92.5883 92.7430 92.9296 93.0101 93.1711 93.2232 93.3676 93.5069 93.5889 93.8739 93.9920 94.0470 94.2485 94.2771 94.5279 94.5866 94.6491 94.8944 95.0602 95.1535 95.2355 95.3803 95.5526 95.7330 95.8879 96.0014 96.1204 96.2675 96.3353 96.4334 96.5335 96.6242 96.8831 97.1842 97.3043 97.4226 97.7049 97.9018 98.0992 98.2522 98.3976 98.4829 98.6686 98.8682 98.9737 99.2158 99.3313 99.6022 99.7370 99.9995 100.2694 100.3748 100.5262 100.5682 100.8971 100.9221 101.0847 101.1883 101.2914 101.5283 101.6188 101.7719 101.9294 102.0870 102.2847 102.5723 102.7641 103.0081 103.0725 103.3886 103.5335 103.6136 103.7579 103.9344 104.0330 104.2377 104.2669 104.4874 104.5972 104.7147 104.8129 105.1133 105.1887 105.2833 105.5572 105.7668 105.9365 105.9985 106.1146 106.2657 106.5084 106.5387 106.6339 106.8025 106.9995 107.0734 107.3290 107.6673 107.7384 107.9288 107.9331 108.2060 108.3196 108.3616 108.5289 108.7808 108.8196 108.9092 109.1200 109.1253 109.2966 109.4115 109.5169 109.7012 109.8557 110.0133 110.2123 110.4289 110.5324 110.8031 110.8822 110.9067 111.1511 111.3241 111.4428 111.6261 111.6904 111.8925 112.0227 112.3999 112.4657 112.5960 112.6358 113.1078 113.3149 113.5316 113.5951 113.8879 114.0366 114.2857 114.4886 114.5327 114.6233 114.7861 115.0428 115.3119 115.4258 115.6141 115.6605 115.9335 116.0343 116.1835 116.2693 116.5967 116.7405 116.8799 116.9596 117.1355 117.3456 117.4669 117.6297 117.7875 117.9549 118.1949 118.4259 118.5041 118.5816 118.8308 119.0270 119.1438 119.2356 119.6355 119.7170 119.8197 120.1178 120.3400 120.4866 120.6793 120.9420 120.9477 121.0511 121.1756 121.4299 121.5449 121.6419 121.6921 122.1450 122.1997 122.3397 122.4410 122.6102 122.8724 123.1265 123.4740 123.8096 124.0090 124.1401 124.5731 124.8117 125.0988 125.4022 125.6070 125.6496 125.7903 125.8502 126.3996 126.5540 126.9229 127.0549 127.2631 127.5364 127.6971 128.0768 128.2559 128.2967 128.4910 128.7492 128.7896 129.4189 129.9452 130.2017 130.4184 130.5410 130.7766 131.1265 131.4412 131.6820 131.8074 132.0719 132.3672 132.5788 133.0210 133.1038 133.1754 133.4316 133.7842 134.0091 134.1840 134.5780 134.6463 134.9916 135.1942 135.5406 135.7573 135.8775 136.1391 136.2888 136.4038 136.5399 136.6922 136.8952 137.2858 137.4948 137.5931 137.7978 138.1010 138.4875 139.1280 139.3910 139.5805 139.7475 140.0043 140.0429 140.4122 140.7225 140.9078 141.0760 141.2646 141.3062 141.5338 141.9621 142.2443 142.3673 142.6210 142.7042 142.9468 143.2620 143.2981 143.4778 143.7379 144.1556 144.1988 144.5427 144.5828 144.7730 145.4613 145.9499 146.0356 146.0882 146.4282 146.7130 146.8149 147.1267 147.2541 147.4834 147.6391 147.7055 148.1847 148.3605 148.8901 149.1681 149.4699 149.7409 149.7562 149.9350 150.3685 150.6583 150.7253 150.8638 151.2064 151.5827 152.1687 152.5084 152.6065 152.6827 153.1314 153.3314 153.9384 154.0522 154.6678 155.0206 155.1760 155.7026 155.9690 156.1307 156.3647 156.5173 156.8296 156.9717 157.4221 157.5770 157.6509 157.7458 158.1402 158.2244 159.2848 159.6935 159.9551 160.3407 160.8554 161.5101 162.2327 162.5918 163.4285 164.2593 164.8142 165.3025 165.9158 166.2938 166.6467 167.0979 168.1143 169.2327 169.3273 170.0781 170.3601 171.0400 171.8771 174.1161 174.3799 175.4340 175.9266 176.7337 177.4997 177.9803 178.4649 179.7785 180.2701 181.7183 182.8245 184.6609 185.0873 187.1068 187.3968 188.2413 188.5271 188.5820 188.6206 188.7802 188.9329 188.9544 189.0851 189.1246 189.2453 189.3826 189.6106 189.8377 190.1817 191.3430 191.8061 192.2136 192.5537 192.6595 193.0999 194.0436 194.6046 195.2248 195.6377 196.0107 196.7165 196.9882 198.0418 198.1688 201.1987 202.4566 202.8381 203.1878 204.0761 204.6569 205.1183 206.6251 206.8725 207.8512 209.4865 210.0812 211.6105 227.7157 228.5753 228.8125 232.7549 233.0154 235.5639 238.9052 240.9821 241.3968 244.2082 245.7697 246.9947 247.3678 250.1386 251.3606 622.9413 625.8571 626.8619 632.7382 634.0349 635.3201 636.4725 637.6834 638.0283 638.6508 638.7721 639.0601 640.0306 641.4728 643.4910 643.6546 644.6280 645.7828 649.1109 893.0167 1202.1191 1202.5179 1206.2738 1207.4026 1211.7841 1557.8526 1558.9846 1560.7648</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 F F O O O O O N C C C C C C C C C C C C C C C C C C C 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">-0.178759 -0.174311 -0.178690 -0.495665 -0.313479 -0.466592 -0.355206 -0.405005 -0.350451 0.228908 0.242520 -0.281357 -0.227163 -0.206077 0.209345 0.159167 -0.267516 0.417986 0.037788 0.121832 -0.145244 -0.048976 -0.118628 0.107063 0.496016 -0.011822 0.036630 -0.133756 0.070032 0.089536 0.109179 0.100451 0.099722 0.095474 0.096662 0.100789 0.157754 0.123656 0.099037 0.152904 0.110185 0.095922 0.102461 0.094232 0.098005 0.113550 0.119091 0.272798</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 F F O O O O O N C C C C C C C C C C C C C C C C C C C 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">9.1788 9.1743 9.1787 8.4957 8.3135 8.4666 8.3552 8.4050 7.3505 5.7711 5.7575 6.2814 6.2272 6.2061 5.7907 5.8408 6.2675 5.5820 5.9622 5.8782 6.1452 6.0490 6.1186 5.8929 5.5040 6.0118 5.9634 6.1338 0.9300 0.9105 0.8908 0.8995 0.9003 0.9045 0.9033 0.8992 0.8422 0.8763 0.9010 0.8471 0.8898 0.9041 0.8975 0.9058 0.9020 0.8864 0.8809 0.7272</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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">-0.1788 -0.1743 -0.1787 -0.4957 -0.3135 -0.4666 -0.3552 -0.4050 -0.3505 0.2289 0.2425 -0.2814 -0.2272 -0.2061 0.2093 0.1592 -0.2675 0.4180 0.0378 0.1218 -0.1452 -0.0490 -0.1186 0.1071 0.4960 -0.0118 0.0366 -0.1338 0.0700 0.0895 0.1092 0.1005 0.0997 0.0955 0.0967 0.1008 0.1578 0.1237 0.0990 0.1529 0.1102 0.0959 0.1025 0.0942 0.0980 0.1136 0.1191 0.2728</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1237 1.1278 1.1154 1.9802 2.2373 2.0237 1.9464 1.8871 3.1128 3.6854 3.7126 4.0683 3.9537 3.9576 3.9949 3.9369 3.3960 3.7493 3.5718 3.9834 4.0055 4.0174 3.9257 3.8632 4.5099 3.8763 3.8545 3.8956 1.0268 1.0174 1.0108 1.0088 1.0043 1.0100 1.0121 1.0039 0.9986 0.9857 1.0171 1.0044 0.9942 1.0068 1.0028 1.0088 0.9772 0.9947 0.9964 1.0528</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1237 1.1278 1.1154 1.9802 2.2373 2.0237 1.9464 1.8871 3.1128 3.6854 3.7126 4.0683 3.9537 3.9576 3.9949 3.9369 3.3960 3.7493 3.5718 3.9834 4.0055 4.0174 3.9257 3.8632 4.5099 3.8763 3.8545 3.8956 1.0268 1.0174 1.0108 1.0088 1.0043 1.0100 1.0121 1.0039 0.9986 0.9857 1.0171 1.0044 0.9942 1.0068 1.0028 1.0088 0.9772 0.9947 0.9964 1.0528</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="52">1.1333 1.1476 1.1321 1.8534 1.2941 0.8339 1.7258 0.1784 0.1326 0.9589 0.9287 0.9295 0.9189 1.5289 1.4013 0.9084 0.8781 1.0025 0.9911 0.9005 0.8600 0.9908 0.9908 1.0056 0.9934 0.9460 0.9907 0.9970 0.9968 0.9941 0.9872 1.3391 1.1108 0.8578 1.3318 1.3644 0.9970 1.4230 0.9889 0.9920 0.9694 1.4029 0.9716 1.0196 0.9293 0.9859 0.9900 0.9860 0.9962 0.9782 0.9791 0.9817</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 24 1 24 2 24 3 14 4 15 4 47 5 17 5 47 6 17 6 21 6 25 7 26 7 27 8 19 8 23 9 11 9 12 9 14 9 28 10 11 10 13 10 15 10 29 11 30 11 31 12 13 12 32 12 33 13 34 13 35 14 16 15 16 16 17 17 18 18 19 18 20 19 21 20 22 20 36 21 37 21 38 22 23 22 39 23 24 25 26 25 40 25 41 26 42 26 43 27 44 27 45 27 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028897632</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.684325772351</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">52.09497 -48.08965 4.00532 23.04547 -22.27829 0.76717 6.93005 -6.88606 0.04399</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.07837</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.36639</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
