<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.679341"
                        y3="1.105596"
                        z3="2.031214"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.027512"
                        y3="-1.79157"
                        z3="-2.962592"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.693423"
                        y3="-2.740293"
                        z3="-1.573366"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.099288"
                        y3="-0.931821"
                        z3="-2.573607"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.325751"
                        y3="1.442993"
                        z3="2.187903"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.332819"
                        y3="-1.595295"
                        z3="0.61106"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.9901"
                        y3="2.012848"
                        z3="-1.374028"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.026431"
                        y3="-1.477978"
                        z3="0.62825"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.449277"
                        y3="0.588144"
                        z3="-0.343482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.184016"
                        y3="-3.000705"
                        z3="0.959387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.090819"
                        y3="-3.618421"
                        z3="1.978034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.258248"
                        y3="-2.179277"
                        z3="1.605206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.753915"
                        y3="-2.7580"
                        z3="1.318537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.417223"
                        y3="-0.380232"
                        z3="0.115171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.887608"
                        y3="-0.175904"
                        z3="0.082407"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.725734"
                        y3="-0.739777"
                        z3="-0.881888"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.457973"
                        y3="0.559905"
                        z3="1.09896"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.142069"
                        y3="1.701179"
                        z3="-1.074361"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.347521"
                        y3="2.501117"
                        z3="-1.531647"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.097323"
                        y3="-0.553737"
                        z3="-0.806395"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.138269"
                        y3="-1.551984"
                        z3="-1.997997"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5323"
                        y3="2.454739"
                        z3="-0.607657"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.827627"
                        y3="0.737814"
                        z3="1.175872"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.654446"
                        y3="0.186969"
                        z3="0.225251"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.560384"
                        y3="3.265261"
                        z3="0.525739"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.594216"
                        y3="1.582703"
                        z3="-0.836354"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.6259"
                        y3="3.206322"
                        z3="1.410353"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.660601"
                        y3="1.518398"
                        z3="0.052316"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.678739"
                        y3="2.330103"
                        z3="1.17704"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.349261"
                        y3="-3.291759"
                        z3="-0.07291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.679322"
                        y3="-3.847637"
                        z3="2.953721"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.827687"
                        y3="-4.330438"
                        z3="1.629584"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.96012"
                        y3="-1.427717"
                        z3="2.32658"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.113544"
                        y3="-1.90253"
                        z3="1.002121"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.127501"
                        y3="-3.607898"
                        z3="1.032821"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.640849"
                        y3="-2.601556"
                        z3="2.397317"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.427565"
                        y3="0.410812"
                        z3="-0.153945"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.618654"
                        y3="2.1117"
                        z3="-2.518352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.011193"
                        y3="3.527124"
                        z3="-1.683473"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.758456"
                        y3="-0.982211"
                        z3="-1.545547"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.724762"
                        y3="0.331166"
                        z3="0.287771"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.740518"
                        y3="3.948487"
                        z3="0.715271"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.588644"
                        y3="0.947686"
                        z3="-1.714975"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.635245"
                        y3="3.846044"
                        z3="2.283591"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.479231"
                        y3="0.836619"
                        z3="-0.139445"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.510589"
                        y3="2.283788"
                        z3="1.868034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.6793,1.1056,2.0312;3.0275,-1.7916,-2.9626;1.6934,-2.7403,-1.5734;1.0993,-.9318,-2.5736;4.3258,1.443,2.1879;-1.3328,-1.5953,.6111;.9901,2.0128,-1.374;.0264,-1.478,.6282;-.4493,.5881,-.3435;-3.184,-3.0007,.9594;-4.0908,-3.6184,1.978;-4.2582,-2.1793,1.6052;-1.7539,-2.758,1.3185;.4172,-.3802,.1152;1.8876,-.1759,.0824;2.7257,-.7398,-.8819;2.458,.5599,1.099;-.1421,1.7012,-1.0744;-1.3475,2.5011,-1.5316;4.0973,-.5537,-.8064;2.1383,-1.552,-1.998;-2.5323,2.4547,-.6077;3.8276,.7378,1.1759;4.6544,.187,.2253;-2.5604,3.2653,.5257;-3.5942,1.5827,-.8364;-3.6259,3.2063,1.4104;-4.6606,1.5184,.0523;-4.6787,2.3301,1.177;-3.3493,-3.2918,-.0729;-3.6793,-3.8476,2.9537;-4.8277,-4.3304,1.6296;-3.9601,-1.4277,2.3266;-5.1135,-1.9025,1.0021;-1.1275,-3.6079,1.0328;-1.6408,-2.6016,2.3973;-1.4276,.4108,-.1539;-1.6187,2.1117,-2.5184;-1.0112,3.5271,-1.6835;4.7585,-.9822,-1.5455;5.7248,.3312,.2878;-1.7405,3.9485,.7153;-3.5886,.9477,-1.715;-3.6352,3.846,2.2836;-5.4792,.8366,-.1394;-5.5106,2.2838,1.868;</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">1608</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1137</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2916.0110425759 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">7.107e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.258 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">0.238 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.502 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="1.67934081"
                                 y3="1.10559589"
                                 z3="2.0312145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.02751159"
                                 y3="-1.79156982"
                                 z3="-2.96259169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.69342282"
                                 y3="-2.74029323"
                                 z3="-1.57336649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.09928813"
                                 y3="-0.93182109"
                                 z3="-2.5736071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.32575145"
                                 y3="1.44299263"
                                 z3="2.1879029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.33281919"
                                 y3="-1.59529525"
                                 z3="0.61105987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.99010038"
                                 y3="2.01284822"
                                 z3="-1.37402835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.02643052"
                                 y3="-1.47797832"
                                 z3="0.62824951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.44927651"
                                 y3="0.58814424"
                                 z3="-0.34348161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.18401608"
                                 y3="-3.00070541"
                                 z3="0.95938658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.09081898"
                                 y3="-3.61842065"
                                 z3="1.97803381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.25824834"
                                 y3="-2.17927679"
                                 z3="1.60520587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.75391517"
                                 y3="-2.75799992"
                                 z3="1.31853691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.41722296"
                                 y3="-0.38023246"
                                 z3="0.11517119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.88760774"
                                 y3="-0.17590367"
                                 z3="0.08240665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.72573415"
                                 y3="-0.73977659"
                                 z3="-0.88188795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.45797285"
                                 y3="0.55990471"
                                 z3="1.09896045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.14206859"
                                 y3="1.7011792"
                                 z3="-1.07436077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.3475205"
                                 y3="2.50111733"
                                 z3="-1.53164721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.09732271"
                                 y3="-0.55373713"
                                 z3="-0.80639484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.13826901"
                                 y3="-1.55198439"
                                 z3="-1.99799732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.53229989"
                                 y3="2.45473894"
                                 z3="-0.60765666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.82762651"
                                 y3="0.73781353"
                                 z3="1.17587234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.65444647"
                                 y3="0.1869691"
                                 z3="0.22525077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.56038351"
                                 y3="3.26526094"
                                 z3="0.52573941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.59421563"
                                 y3="1.58270333"
                                 z3="-0.83635422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.62590011"
                                 y3="3.20632202"
                                 z3="1.41035314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.66060053"
                                 y3="1.51839805"
                                 z3="0.05231623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.67873885"
                                 y3="2.33010346"
                                 z3="1.17703966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.34926092"
                                 y3="-3.29175896"
                                 z3="-0.07290985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.67932205"
                                 y3="-3.84763721"
                                 z3="2.953721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.82768672"
                                 y3="-4.3304378"
                                 z3="1.62958417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.96011958"
                                 y3="-1.42771699"
                                 z3="2.3265805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.11354418"
                                 y3="-1.90253035"
                                 z3="1.00212099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.12750056"
                                 y3="-3.60789811"
                                 z3="1.032821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.6408492"
                                 y3="-2.60155569"
                                 z3="2.39731652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.4275655"
                                 y3="0.41081247"
                                 z3="-0.15394451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.61865386"
                                 y3="2.11170045"
                                 z3="-2.5183521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.01119255"
                                 y3="3.52712363"
                                 z3="-1.68347297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.75845581"
                                 y3="-0.98221062"
                                 z3="-1.54554743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.72476199"
                                 y3="0.33116615"
                                 z3="0.28777099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.74051813"
                                 y3="3.94848721"
                                 z3="0.7152705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.58864438"
                                 y3="0.94768634"
                                 z3="-1.71497487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.635245"
                                 y3="3.84604375"
                                 z3="2.28359098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.47923116"
                                 y3="0.83661917"
                                 z3="-0.13944546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.5105889"
                                 y3="2.28378839"
                                 z3="1.86803361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C20H17F5N2O2">
                           <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">395.2182159999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.6793,1.1056,2.0312;3.0275,-1.7916,-2.9626;1.6934,-2.7403,-1.5734;1.0993,-.9318,-2.5736;4.3258,1.443,2.1879;-1.3328,-1.5953,.6111;.9901,2.0128,-1.374;.0264,-1.478,.6282;-.4493,.5881,-.3435;-3.184,-3.0007,.9594;-4.0908,-3.6184,1.978;-4.2582,-2.1793,1.6052;-1.7539,-2.758,1.3185;.4172,-.3802,.1152;1.8876,-.1759,.0824;2.7257,-.7398,-.8819;2.458,.5599,1.099;-.1421,1.7012,-1.0744;-1.3475,2.5011,-1.5316;4.0973,-.5537,-.8064;2.1383,-1.552,-1.998;-2.5323,2.4547,-.6077;3.8276,.7378,1.1759;4.6544,.187,.2253;-2.5604,3.2653,.5257;-3.5942,1.5827,-.8364;-3.6259,3.2063,1.4104;-4.6606,1.5184,.0523;-4.6787,2.3301,1.177;-3.3493,-3.2918,-.0729;-3.6793,-3.8476,2.9537;-4.8277,-4.3304,1.6296;-3.9601,-1.4277,2.3266;-5.1135,-1.9025,1.0021;-1.1275,-3.6079,1.0328;-1.6408,-2.6016,2.3973;-1.4276,.4108,-.1539;-1.6187,2.1117,-2.5184;-1.0112,3.5271,-1.6835;4.7585,-.9822,-1.5455;5.7248,.3312,.2878;-1.7405,3.9485,.7153;-3.5886,.9477,-1.715;-3.6352,3.846,2.2836;-5.4792,.8366,-.1394;-5.5106,2.2838,1.868;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.679341"
                        y3="1.105596"
                        z3="2.031214"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.027512"
                        y3="-1.79157"
                        z3="-2.962592"/>
                  <atom elementType="F"
                        id="a3"
                        x3="1.693423"
                        y3="-2.740293"
                        z3="-1.573366"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.099288"
                        y3="-0.931821"
                        z3="-2.573607"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.325751"
                        y3="1.442993"
                        z3="2.187903"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.332819"
                        y3="-1.595295"
                        z3="0.61106"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.9901"
                        y3="2.012848"
                        z3="-1.374028"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.026431"
                        y3="-1.477978"
                        z3="0.62825"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.449277"
                        y3="0.588144"
                        z3="-0.343482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.184016"
                        y3="-3.000705"
                        z3="0.959387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.090819"
                        y3="-3.618421"
                        z3="1.978034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.258248"
                        y3="-2.179277"
                        z3="1.605206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.753915"
                        y3="-2.7580"
                        z3="1.318537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.417223"
                        y3="-0.380232"
                        z3="0.115171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.887608"
                        y3="-0.175904"
                        z3="0.082407"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.725734"
                        y3="-0.739777"
                        z3="-0.881888"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.457973"
                        y3="0.559905"
                        z3="1.09896"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.142069"
                        y3="1.701179"
                        z3="-1.074361"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.347521"
                        y3="2.501117"
                        z3="-1.531647"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.097323"
                        y3="-0.553737"
                        z3="-0.806395"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.138269"
                        y3="-1.551984"
                        z3="-1.997997"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5323"
                        y3="2.454739"
                        z3="-0.607657"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.827627"
                        y3="0.737814"
                        z3="1.175872"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.654446"
                        y3="0.186969"
                        z3="0.225251"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.560384"
                        y3="3.265261"
                        z3="0.525739"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.594216"
                        y3="1.582703"
                        z3="-0.836354"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.6259"
                        y3="3.206322"
                        z3="1.410353"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.660601"
                        y3="1.518398"
                        z3="0.052316"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.678739"
                        y3="2.330103"
                        z3="1.17704"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.349261"
                        y3="-3.291759"
                        z3="-0.07291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.679322"
                        y3="-3.847637"
                        z3="2.953721"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.827687"
                        y3="-4.330438"
                        z3="1.629584"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.96012"
                        y3="-1.427717"
                        z3="2.32658"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.113544"
                        y3="-1.90253"
                        z3="1.002121"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.127501"
                        y3="-3.607898"
                        z3="1.032821"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.640849"
                        y3="-2.601556"
                        z3="2.397317"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.427565"
                        y3="0.410812"
                        z3="-0.153945"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.618654"
                        y3="2.1117"
                        z3="-2.518352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.011193"
                        y3="3.527124"
                        z3="-1.683473"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.758456"
                        y3="-0.982211"
                        z3="-1.545547"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.724762"
                        y3="0.331166"
                        z3="0.287771"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.740518"
                        y3="3.948487"
                        z3="0.715271"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.588644"
                        y3="0.947686"
                        z3="-1.714975"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.635245"
                        y3="3.846044"
                        z3="2.283591"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.479231"
                        y3="0.836619"
                        z3="-0.139445"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.510589"
                        y3="2.283788"
                        z3="1.868034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C20H17F5N2O2">
                  <atomArray count="20 17 5 2 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">395.2182159999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13,26H,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.6793,1.1056,2.0312;3.0275,-1.7916,-2.9626;1.6934,-2.7403,-1.5734;1.0993,-.9318,-2.5736;4.3258,1.443,2.1879;-1.3328,-1.5953,.6111;.9901,2.0128,-1.374;.0264,-1.478,.6282;-.4493,.5881,-.3435;-3.184,-3.0007,.9594;-4.0908,-3.6184,1.978;-4.2582,-2.1793,1.6052;-1.7539,-2.758,1.3185;.4172,-.3802,.1152;1.8876,-.1759,.0824;2.7257,-.7398,-.8819;2.458,.5599,1.099;-.1421,1.7012,-1.0744;-1.3475,2.5011,-1.5316;4.0973,-.5537,-.8064;2.1383,-1.552,-1.998;-2.5323,2.4547,-.6077;3.8276,.7378,1.1759;4.6544,.187,.2253;-2.5604,3.2653,.5257;-3.5942,1.5827,-.8364;-3.6259,3.2063,1.4104;-4.6606,1.5184,.0523;-4.6787,2.3301,1.177;-3.3493,-3.2918,-.0729;-3.6793,-3.8476,2.9537;-4.8277,-4.3304,1.6296;-3.9601,-1.4277,2.3266;-5.1135,-1.9025,1.0021;-1.1275,-3.6079,1.0328;-1.6408,-2.6016,2.3973;-1.4276,.4108,-.1539;-1.6187,2.1117,-2.5184;-1.0112,3.5271,-1.6835;4.7585,-.9822,-1.5455;5.7248,.3312,.2878;-1.7405,3.9485,.7153;-3.5886,.9477,-1.715;-3.6352,3.846,2.2836;-5.4792,.8366,-.1394;-5.5106,2.2838,1.868;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2647</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2599.4780</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1462.5689</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1531.67176436</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2916.01104258</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4447.68280693</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7902.15522504</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3454.47241810</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02932745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3057.46516097</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1525.79339661</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385266</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000126453573</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000126453573</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000252907146</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.189516809320</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1137">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136</array>
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16.8148 16.9795 17.0256 17.1656 17.3184 17.5998 17.6868 17.8114 17.9593 18.1518 18.2982 18.4402 18.7314 18.8941 19.0696 19.3303 19.4686 19.6355 19.8025 19.9229 20.0225 20.0863 20.4253 20.4636 20.6076 20.7043 20.7182 20.8993 21.0906 21.1657 21.4881 21.5833 21.6740 21.6997 21.7796 21.9764 22.0742 22.2055 22.5487 22.6448 22.6967 22.9070 23.0483 23.1881 23.2877 23.4809 23.5854 23.7558 23.8118 23.9213 24.1354 24.2413 24.3600 24.5556 24.6400 24.7135 24.7709 25.0063 25.0621 25.3213 25.3723 25.5728 25.6407 25.7519 25.8607 25.9777 26.1360 26.2862 26.4414 26.6360 26.7423 26.8906 26.9526 27.1020 27.1328 27.2301 27.5707 27.6174 27.6949 27.7627 27.9522 28.0717 28.2493 28.4059 28.4415 28.5075 28.5800 28.8100 29.0285 29.1696 29.3231 29.4425 29.5723 29.6671 29.7904 29.8123 29.8743 30.2337 30.3163 30.3572 30.5414 30.6624 30.8342 30.9675 31.1452 31.2326 31.3055 31.4239 31.8032 31.8195 31.9133 32.1362 32.2658 32.4321 32.6789 32.7873 33.0018 33.1300 33.3651 33.4846 33.5810 33.7724 33.7897 33.8246 34.1285 34.2193 34.3700 34.4747 34.7040 34.7701 34.9719 35.2191 35.4500 35.5983 35.7088 35.7571 35.8525 36.1472 36.2845 36.4048 36.4806 36.6493 36.8422 36.9857 37.0277 37.1806 37.3542 37.6124 37.6983 37.8500 38.0565 38.1796 38.2674 38.3485 38.4722 38.5946 38.7815 38.8368 38.9474 39.1119 39.2409 39.3782 39.5847 39.7860 39.8604 39.9739 40.0554 40.1727 40.4728 40.7501 40.8725 40.9657 41.0493 41.1627 41.2912 41.3493 41.7528 41.8090 41.9719 42.0677 42.3507 42.4014 42.5417 42.7132 43.0106 43.1464 43.2239 43.4612 43.6320 43.8786 43.9469 44.1190 44.2570 44.3743 44.5198 44.7151 44.8259 45.0588 45.2564 45.4608 45.5499 45.6938 45.8293 45.9405 46.1953 46.3140 46.4804 46.6497 46.9149 47.0421 47.2054 47.2899 47.4352 47.5241 47.6338 47.7944 48.0104 48.1929 48.4435 48.5505 48.7651 48.9832 49.0824 49.2943 49.3601 49.6818 49.9765 50.0281 50.3290 50.5434 50.6344 51.1418 51.3456 51.4676 51.6405 51.7649 52.0702 52.1489 52.5332 52.8034 52.9795 53.2073 53.3962 53.6611 54.0489 54.2162 54.3688 54.9280 55.1052 55.1350 55.6297 55.8251 56.0564 56.3381 56.4097 56.5839 56.7767 57.0393 57.0723 57.2000 57.6128 57.7058 57.7580 58.0217 58.0801 58.2093 58.6220 58.7309 58.9670 59.3915 59.5606 59.7649 59.8868 60.1278 60.3942 60.6244 61.0675 61.2454 61.3866 61.4745 61.7618 62.0869 62.4486 62.8206 62.9876 63.0449 63.4558 63.5191 63.7569 64.2800 64.4742 64.5274 64.8153 65.0359 65.1266 65.1990 65.2651 65.3978 65.8551 66.0740 66.3610 66.5004 66.8544 67.2071 67.3369 67.4735 67.5409 67.7142 67.8957 68.0470 68.4563 68.5435 68.6174 68.7938 69.0381 69.2093 69.4101 69.7179 70.0498 70.3373 70.5081 71.0210 71.1003 71.4359 71.7043 71.9985 72.2159 72.3674 72.4440 72.8911 73.1744 73.3619 73.5033 74.0704 74.2040 74.5357 74.6466 74.7269 75.0296 75.1553 75.4441 75.5362 75.7631 75.8614 75.9798 76.3251 76.3915 76.7122 76.7989 77.0688 77.2465 77.3969 77.4576 77.7628 77.8391 77.8893 78.0563 78.1644 78.3331 78.4897 78.7373 78.8487 78.8650 79.0032 79.3370 79.4322 79.4691 79.6272 79.7454 79.9934 80.0295 80.1629 80.2635 80.6585 80.7401 80.8517 81.0022 81.1625 81.2135 81.3671 81.5125 81.6647 81.8188 81.8523 82.2144 82.3765 82.6508 82.7784 83.0089 83.0545 83.1382 83.3464 83.6550 83.6817 83.7594 83.8653 84.0602 84.4677 84.5379 84.6149 84.7951 84.8781 85.0657 85.1520 85.1825 85.3085 85.3480 85.5268 85.5639 85.6531 85.7708 85.9556 86.1235 86.1543 86.2486 86.3860 86.4556 86.5373 86.6349 86.7802 86.9695 87.1544 87.2822 87.5309 87.5682 87.6928 87.7187 87.8457 88.0434 88.2323 88.3843 88.5226 88.6066 88.7159 88.8864 89.0267 89.1362 89.2504 89.4092 89.4934 89.6380 89.7081 89.8463 89.9022 90.0041 90.1965 90.4845 90.5677 90.6516 90.9255 91.0298 91.1049 91.3610 91.4451 91.6200 91.7162 91.9179 92.0128 92.2236 92.3054 92.6283 92.8412 93.0178 93.0995 93.3323 93.3447 93.5802 93.6153 93.7821 93.9131 93.9664 94.0321 94.2892 94.3101 94.4230 94.7103 94.7235 94.8719 95.0279 95.1212 95.2817 95.4733 95.4959 95.6257 95.7695 95.9447 96.2828 96.5751 96.6564 96.9042 96.9832 97.0614 97.2400 97.3333 97.4688 97.5857 97.7549 97.8498 97.9611 98.1183 98.3259 98.4413 98.7243 98.9210 99.0519 99.3810 99.5134 99.6498 99.7342 99.8426 99.8916 100.0345 100.0792 100.3037 100.5825 100.8327 100.8977 101.0287 101.2743 101.3152 101.5573 101.6639 102.0839 102.1823 102.5164 102.6250 102.8282 102.9452 103.1236 103.3527 103.4504 103.6166 103.7482 103.9071 104.0546 104.1610 104.4070 104.4897 105.0559 105.1797 105.2802 105.3150 105.4486 105.6843 105.7250 105.8756 106.0712 106.1215 106.4936 106.5414 106.6095 106.6890 106.9777 107.1728 107.2998 107.4156 107.4923 107.7013 107.7920 107.8696 107.9582 108.1773 108.4211 108.5886 108.8156 109.0791 109.1672 109.2631 109.4890 109.6244 109.7188 109.8807 109.9538 110.1658 110.4175 110.6615 110.7783 110.8816 111.0031 111.1271 111.2264 111.4571 111.6624 111.7243 111.9401 112.1444 112.3461 112.4192 112.6144 112.7574 112.9031 113.2088 113.3562 113.7880 113.9819 114.0548 114.2619 114.5877 114.8363 114.9229 114.9800 115.1566 115.2045 115.3858 115.6601 115.8680 115.9522 116.1324 116.3277 116.5656 116.7158 116.9464 117.1195 117.1877 117.4944 117.5248 117.5657 117.7573 117.8886 118.1835 118.2337 118.3688 118.4542 118.5098 118.5697 118.7519 118.7988 118.8254 119.0706 119.2510 119.4330 119.4662 119.6537 119.6848 119.8933 120.0792 120.2522 120.4921 120.5641 120.7288 121.0325 121.2521 121.4337 121.6831 121.8757 121.9379 122.1244 122.8805 123.1446 123.3320 123.5044 123.7100 124.1026 124.5510 124.8039 125.0752 125.2408 125.8806 126.3066 126.6199 126.8482 126.9057 127.1161 127.3387 127.6981 128.1664 128.4322 128.7928 128.8698 129.0615 129.2884 129.3847 129.5887 129.8031 129.9763 130.1998 130.4005 130.7319 131.1837 131.3575 131.4539 131.6554 131.7618 132.0031 132.1333 132.1632 132.3158 132.5293 132.9435 133.3035 133.4715 133.6886 133.9720 134.2425 134.6638 135.0628 135.1222 135.4415 135.7575 135.9625 136.3864 136.5791 137.1752 137.3654 137.6015 138.0642 138.4416 138.6391 138.7038 138.9590 139.0255 139.2262 139.5519 139.8735 140.4730 141.2542 141.2774 141.7673 141.8896 142.0679 142.1199 142.4662 142.5211 143.2975 143.5590 143.9370 144.1429 144.3933 144.7528 144.8569 145.0502 145.2169 145.4447 146.1218 146.4808 146.7872 146.8995 147.5482 147.5908 147.9752 148.1012 148.2672 148.4895 148.6204 148.9583 149.1644 149.4587 149.6565 149.8760 150.3048 150.5170 150.8372 151.1730 151.2675 151.4156 151.5095 151.9178 152.3598 152.6837 152.8593 152.9987 153.0953 153.5920 154.0370 154.4548 154.6168 154.8197 155.2888 155.6517 156.1200 156.7440 157.4569 157.7181 158.1448 158.4205 158.6841 158.9863 159.2287 159.3757 160.5661 160.6042 161.2173 161.9851 162.4760 164.5695 164.9662 166.2416 166.7612 167.9777 168.0941 168.4088 171.0415 171.5138 171.8121 172.2725 172.7910 175.9703 177.9414 178.2999 181.5009 182.7027 184.2403 185.0409 186.2804 187.4815 187.8637 188.5362 188.6258 188.7872 188.8140 188.9161 189.0300 189.1547 189.2149 189.2583 189.3637 189.4573 189.5081 189.6221 191.0074 191.3416 191.9444 192.5022 192.5882 193.3954 193.6238 193.9319 194.7196 195.4215 196.3297 196.5998 196.8068 197.3646 197.8824 198.9948 202.0364 202.7150 203.1183 203.2535 203.9369 204.8174 205.6287 206.6221 208.4261 209.4254 210.2206 215.6716 216.3436 228.2061 228.8397 228.9742 229.2970 230.4184 233.0398 233.7563 234.6528 235.8967 237.4082 239.1015 239.5958 241.1076 241.7761 242.2449 244.1420 244.6244 246.3162 247.0597 247.5426 248.4234 248.5674 250.9762 251.8899 252.3516 612.0920 620.4880 625.7923 629.3502 631.2414 631.8715 632.5763 634.5042 634.8749 635.4945 635.8131 637.1123 638.1101 639.7513 640.8924 641.0643 643.0901 645.5960 654.4111 659.3318 882.3356 903.1438 1200.5177 1208.9431 1558.8306 1560.3668 1561.6640 1565.9574 1567.1028</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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">-0.199620 -0.174313 -0.171630 -0.176347 -0.198120 -0.244058 -0.466283 -0.170029 -0.171627 -0.078062 -0.201254 -0.178970 0.058596 0.256717 -0.092705 -0.111027 0.265778 0.347198 -0.051599 -0.086947 0.535357 -0.013437 0.193943 -0.164562 -0.191873 -0.191298 -0.138160 -0.166549 -0.151637 0.093629 0.089659 0.096705 0.087087 0.094192 0.087287 0.080412 0.195810 0.120138 0.109688 0.151345 0.157640 0.143511 0.148517 0.158398 0.159936 0.158565</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">9.1996 9.1743 9.1716 9.1763 9.1981 8.2441 8.4663 7.1700 7.1716 6.0781 6.2013 6.1790 5.9414 5.7433 6.0927 6.1110 5.7342 5.6528 6.0516 6.0869 5.4646 6.0134 5.8061 6.1646 6.1919 6.1913 6.1382 6.1665 6.1516 0.9064 0.9103 0.9033 0.9129 0.9058 0.9127 0.9196 0.8042 0.8799 0.8903 0.8487 0.8424 0.8565 0.8515 0.8416 0.8401 0.8414</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="46">-0.1996 -0.1743 -0.1716 -0.1763 -0.1981 -0.2441 -0.4663 -0.1700 -0.1716 -0.0781 -0.2013 -0.1790 0.0586 0.2567 -0.0927 -0.1110 0.2658 0.3472 -0.0516 -0.0869 0.5354 -0.0134 0.1939 -0.1646 -0.1919 -0.1913 -0.1382 -0.1665 -0.1516 0.0936 0.0897 0.0967 0.0871 0.0942 0.0873 0.0804 0.1958 0.1201 0.1097 0.1513 0.1576 0.1435 0.1485 0.1584 0.1599 0.1586</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.1059 1.1301 1.1253 1.1210 1.0986 1.9627 2.0398 2.9147 3.2678 3.8538 3.9509 3.8708 3.8944 3.9178 3.8302 3.7399 3.9231 4.1253 3.8074 3.8885 4.4511 3.6166 4.0200 3.9094 3.9612 3.8896 3.8859 3.8689 3.8848 1.0115 1.0162 1.0163 1.0178 1.0172 1.0079 0.9976 1.0217 1.0033 1.0196 1.0053 0.9950 1.0022 1.0028 0.9898 0.9898 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.1059 1.1301 1.1253 1.1210 1.0986 1.9627 2.0398 2.9147 3.2678 3.8538 3.9509 3.8708 3.8944 3.9178 3.8302 3.7399 3.9231 4.1253 3.8074 3.8885 4.4511 3.6166 4.0200 3.9094 3.9612 3.8896 3.8859 3.8689 3.8848 1.0115 1.0162 1.0163 1.0178 1.0172 1.0079 0.9976 1.0217 1.0033 1.0196 1.0053 0.9950 1.0022 1.0028 0.9898 0.9898 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="49">1.0460 1.1502 1.1353 1.1092 1.0379 0.8703 0.9217 0.1010 1.9047 1.8158 1.1087 1.1491 0.9274 0.9428 0.9255 0.9696 1.0019 0.9453 1.0077 1.0074 1.0049 1.0033 0.9802 0.9772 0.9237 1.2917 1.3972 1.4197 1.0210 1.4167 0.9926 0.8713 0.9682 1.0017 1.3810 0.9669 1.3668 1.3439 1.4358 0.9733 1.4444 0.9926 1.4044 0.9992 1.3941 0.9813 1.4059 0.9882 0.9808</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 16 1 20 2 20 3 20 4 22 5 7 5 12 5 13 6 17 7 13 8 13 8 17 8 36 9 10 9 11 9 12 9 29 10 11 10 30 10 31 11 32 11 33 12 34 12 35 13 14 14 15 14 16 15 19 15 20 16 22 17 18 18 21 18 37 18 38 19 23 19 39 21 24 21 25 22 23 23 40 24 26 24 41 25 27 25 42 26 28 26 43 27 28 27 44 28 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023645574</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1531.695409931348</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-46.02412 44.67669 -1.34743 -0.70836 0.52864 -0.17973 10.97949 -10.65837 0.32112</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.39678</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.55034</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
