<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.845089"
                        y3="-3.284991"
                        z3="-0.657678"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.555228"
                        y3="-2.51402"
                        z3="1.330872"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.529692"
                        y3="-1.309342"
                        z3="-0.155519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.795126"
                        y3="-1.764205"
                        z3="0.941861"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.93325"
                        y3="1.327449"
                        z3="-1.88108"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.536082"
                        y3="0.815671"
                        z3="-2.304378"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.418725"
                        y3="1.943767"
                        z3="0.455843"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.810348"
                        y3="4.615256"
                        z3="1.317896"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.761289"
                        y3="-0.656814"
                        z3="0.437537"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.064305"
                        y3="-1.167481"
                        z3="1.345797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.112485"
                        y3="0.389583"
                        z3="-0.055729"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.744173"
                        y3="0.195012"
                        z3="1.410907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.040786"
                        y3="-1.99602"
                        z3="0.476567"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.750537"
                        y3="-0.970429"
                        z3="-0.427843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.73858"
                        y3="-1.05256"
                        z3="0.628603"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.856428"
                        y3="0.555993"
                        z3="-0.8390"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.685898"
                        y3="-0.104596"
                        z3="-0.48249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.497083"
                        y3="0.140339"
                        z3="-1.267354"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.818593"
                        y3="-0.475209"
                        z3="-0.917457"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.594456"
                        y3="-0.092742"
                        z3="0.182771"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.323347"
                        y3="-1.435675"
                        z3="-1.775251"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.142289"
                        y3="0.960139"
                        z3="1.149657"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.543092"
                        y3="-2.03423"
                        z3="-1.496169"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.2086"
                        y3="-1.612399"
                        z3="-0.364899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.538064"
                        y3="-2.187081"
                        z3="0.036922"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.357028"
                        y3="2.758658"
                        z3="1.306616"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.089005"
                        y3="3.771717"
                        z3="0.450692"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.602316"
                        y3="5.550264"
                        z3="0.623242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.891373"
                        y3="-1.624687"
                        z3="2.31991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.777074"
                        y3="1.231329"
                        z3="-0.24938"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.106384"
                        y3="0.987348"
                        z3="1.807284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.645646"
                        y3="0.146732"
                        z3="2.023595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.756556"
                        y3="-2.494887"
                        z3="1.129265"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.532286"
                        y3="-2.776261"
                        z3="-0.090153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.655108"
                        y3="-1.199275"
                        z3="-1.489154"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.816359"
                        y3="-0.92237"
                        z3="-0.206154"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.761461"
                        y3="-1.742504"
                        z3="-2.647877"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.014173"
                        y3="1.38702"
                        z3="1.657611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.523287"
                        y3="0.488467"
                        z3="1.925575"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.939331"
                        y3="-2.796767"
                        z3="-2.150576"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.075861"
                        y3="2.149987"
                        z3="1.872015"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.281894"
                        y3="3.275152"
                        z3="2.034977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.762307"
                        y3="3.258994"
                        z3="-0.248964"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.372144"
                        y3="4.347083"
                        z3="-0.1511"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.108936"
                        y3="6.1745"
                        z3="1.358668"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.362012"
                        y3="5.06209"
                        z3="0.002069"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.001128"
                        y3="6.198791"
                        z3="-0.023972"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.035053"
                        y3="1.312941"
                        z3="-2.330895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.8451,-3.285,-.6577;-4.5552,-2.514,1.3309;-5.5297,-1.3093,-.1555;.7951,-1.7642,.9419;2.9333,1.3274,-1.8811;.5361,.8157,-2.3044;-.4187,1.9438,.4558;1.8103,4.6153,1.3179;-2.7613,-.6568,.4375;3.0643,-1.1675,1.3458;4.1125,.3896,-.0557;3.7442,.195,1.4109;4.0408,-1.996,.4766;4.7505,-.9704,-.4278;1.7386,-1.0526,.6286;2.8564,.556,-.839;1.6859,-.1046,-.4825;.4971,.1403,-1.2674;-.8186,-.4752,-.9175;-1.5945,-.0927,.1828;-1.3233,-1.4357,-1.7753;-1.1423,.9601,1.1497;-2.5431,-2.0342,-1.4962;-3.2086,-1.6124,-.3649;-4.5381,-2.1871,.0369;.357,2.7587,1.3066;1.089,3.7717,.4507;2.6023,5.5503,.6232;2.8914,-1.6247,2.3199;4.7771,1.2313,-.2494;3.1064,.9873,1.8073;4.6456,.1467,2.0236;4.7566,-2.4949,1.1293;3.5323,-2.7763,-.0902;4.6551,-1.1993,-1.4892;5.8164,-.9224,-.2062;-.7615,-1.7425,-2.6479;-2.0142,1.387,1.6576;-.5233,.4885,1.9256;-2.9393,-2.7968,-2.1506;1.0759,2.15,1.872;-.2819,3.2752,2.035;1.7623,3.259,-.249;.3721,4.3471,-.1511;3.1089,6.1745,1.3587;3.362,5.0621,.0021;2.0011,6.1988,-.024;2.0351,1.3129,-2.3309;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1592</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2839.3939731783 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.385e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.467 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">0.222 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.694 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.84508948"
                                 y3="-3.28499099"
                                 z3="-0.65767806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.55522753"
                                 y3="-2.51401974"
                                 z3="1.33087245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.52969192"
                                 y3="-1.30934222"
                                 z3="-0.15551891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.79512567"
                                 y3="-1.76420512"
                                 z3="0.94186082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.93324987"
                                 y3="1.3274492"
                                 z3="-1.88108003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.5360822"
                                 y3="0.81567139"
                                 z3="-2.30437772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.41872543"
                                 y3="1.9437667"
                                 z3="0.45584317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.81034842"
                                 y3="4.61525635"
                                 z3="1.31789629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.76128915"
                                 y3="-0.65681382"
                                 z3="0.43753653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.06430513"
                                 y3="-1.16748079"
                                 z3="1.3457966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.11248512"
                                 y3="0.38958255"
                                 z3="-0.05572903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.74417349"
                                 y3="0.19501167"
                                 z3="1.41090671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.04078628"
                                 y3="-1.9960198"
                                 z3="0.47656719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.75053698"
                                 y3="-0.97042869"
                                 z3="-0.4278426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.73857994"
                                 y3="-1.05255954"
                                 z3="0.62860311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.85642833"
                                 y3="0.55599308"
                                 z3="-0.83900047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.68589825"
                                 y3="-0.10459594"
                                 z3="-0.4824904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.4970833"
                                 y3="0.14033903"
                                 z3="-1.2673536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.81859303"
                                 y3="-0.47520852"
                                 z3="-0.91745681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.59445645"
                                 y3="-0.09274153"
                                 z3="0.18277087">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.32334736"
                                 y3="-1.43567525"
                                 z3="-1.77525126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.14228923"
                                 y3="0.96013896"
                                 z3="1.14965672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.54309219"
                                 y3="-2.03422963"
                                 z3="-1.49616923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.20860047"
                                 y3="-1.61239874"
                                 z3="-0.36489876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.5380636"
                                 y3="-2.18708114"
                                 z3="0.03692158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.35702755"
                                 y3="2.75865833"
                                 z3="1.3066161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.08900524"
                                 y3="3.77171659"
                                 z3="0.45069185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.60231611"
                                 y3="5.55026403"
                                 z3="0.62324206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.89137336"
                                 y3="-1.62468742"
                                 z3="2.31990967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.77707389"
                                 y3="1.2313292"
                                 z3="-0.24937972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.10638422"
                                 y3="0.98734788"
                                 z3="1.8072844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.64564579"
                                 y3="0.14673231"
                                 z3="2.02359542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.75655578"
                                 y3="-2.49488749"
                                 z3="1.12926471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.53228631"
                                 y3="-2.77626082"
                                 z3="-0.09015329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.65510845"
                                 y3="-1.19927497"
                                 z3="-1.48915368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.81635943"
                                 y3="-0.9223705"
                                 z3="-0.20615418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.7614608"
                                 y3="-1.74250396"
                                 z3="-2.6478771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.01417277"
                                 y3="1.38702024"
                                 z3="1.65761114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.52328661"
                                 y3="0.48846656"
                                 z3="1.9255753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.93933109"
                                 y3="-2.79676669"
                                 z3="-2.15057648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.07586143"
                                 y3="2.14998664"
                                 z3="1.87201503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.28189351"
                                 y3="3.27515201"
                                 z3="2.03497691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.76230657"
                                 y3="3.25899401"
                                 z3="-0.24896409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.37214404"
                                 y3="4.34708334"
                                 z3="-0.15109966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.10893577"
                                 y3="6.17450045"
                                 z3="1.35866806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.36201187"
                                 y3="5.06208957"
                                 z3="0.00206922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.00112754"
                                 y3="6.19879084"
                                 z3="-0.02397151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.03505339"
                                 y3="1.31294131"
                                 z3="-2.33089487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H20F3NO5">
                           <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.2022095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.8451,-3.285,-.6577;-4.5552,-2.514,1.3309;-5.5297,-1.3093,-.1555;.7951,-1.7642,.9419;2.9332,1.3274,-1.8811;.5361,.8157,-2.3044;-.4187,1.9438,.4558;1.8103,4.6153,1.3179;-2.7613,-.6568,.4375;3.0643,-1.1675,1.3458;4.1125,.3896,-.0557;3.7442,.195,1.4109;4.0408,-1.996,.4766;4.7505,-.9704,-.4278;1.7386,-1.0526,.6286;2.8564,.556,-.839;1.6859,-.1046,-.4825;.4971,.1403,-1.2674;-.8186,-.4752,-.9175;-1.5945,-.0927,.1828;-1.3233,-1.4357,-1.7753;-1.1423,.9601,1.1497;-2.5431,-2.0342,-1.4962;-3.2086,-1.6124,-.3649;-4.5381,-2.1871,.0369;.357,2.7587,1.3066;1.089,3.7717,.4507;2.6023,5.5503,.6232;2.8914,-1.6247,2.3199;4.7771,1.2313,-.2494;3.1064,.9873,1.8073;4.6456,.1467,2.0236;4.7566,-2.4949,1.1293;3.5323,-2.7763,-.0902;4.6551,-1.1993,-1.4892;5.8164,-.9224,-.2062;-.7615,-1.7425,-2.6479;-2.0142,1.387,1.6576;-.5233,.4885,1.9256;-2.9393,-2.7968,-2.1506;1.0759,2.15,1.872;-.2819,3.2752,2.035;1.7623,3.259,-.249;.3721,4.3471,-.1511;3.1089,6.1745,1.3587;3.362,5.0621,.0021;2.0011,6.1988,-.024;2.0351,1.3129,-2.3309;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.845089"
                        y3="-3.284991"
                        z3="-0.657678"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.555228"
                        y3="-2.51402"
                        z3="1.330872"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.529692"
                        y3="-1.309342"
                        z3="-0.155519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.795126"
                        y3="-1.764205"
                        z3="0.941861"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.93325"
                        y3="1.327449"
                        z3="-1.88108"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.536082"
                        y3="0.815671"
                        z3="-2.304378"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.418725"
                        y3="1.943767"
                        z3="0.455843"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.810348"
                        y3="4.615256"
                        z3="1.317896"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.761289"
                        y3="-0.656814"
                        z3="0.437537"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.064305"
                        y3="-1.167481"
                        z3="1.345797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.112485"
                        y3="0.389583"
                        z3="-0.055729"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.744173"
                        y3="0.195012"
                        z3="1.410907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.040786"
                        y3="-1.99602"
                        z3="0.476567"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.750537"
                        y3="-0.970429"
                        z3="-0.427843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.73858"
                        y3="-1.05256"
                        z3="0.628603"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.856428"
                        y3="0.555993"
                        z3="-0.8390"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.685898"
                        y3="-0.104596"
                        z3="-0.48249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.497083"
                        y3="0.140339"
                        z3="-1.267354"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.818593"
                        y3="-0.475209"
                        z3="-0.917457"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.594456"
                        y3="-0.092742"
                        z3="0.182771"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.323347"
                        y3="-1.435675"
                        z3="-1.775251"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.142289"
                        y3="0.960139"
                        z3="1.149657"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.543092"
                        y3="-2.03423"
                        z3="-1.496169"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.2086"
                        y3="-1.612399"
                        z3="-0.364899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.538064"
                        y3="-2.187081"
                        z3="0.036922"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.357028"
                        y3="2.758658"
                        z3="1.306616"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.089005"
                        y3="3.771717"
                        z3="0.450692"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.602316"
                        y3="5.550264"
                        z3="0.623242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.891373"
                        y3="-1.624687"
                        z3="2.31991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.777074"
                        y3="1.231329"
                        z3="-0.24938"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.106384"
                        y3="0.987348"
                        z3="1.807284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.645646"
                        y3="0.146732"
                        z3="2.023595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.756556"
                        y3="-2.494887"
                        z3="1.129265"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.532286"
                        y3="-2.776261"
                        z3="-0.090153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.655108"
                        y3="-1.199275"
                        z3="-1.489154"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.816359"
                        y3="-0.92237"
                        z3="-0.206154"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.761461"
                        y3="-1.742504"
                        z3="-2.647877"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.014173"
                        y3="1.38702"
                        z3="1.657611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.523287"
                        y3="0.488467"
                        z3="1.925575"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.939331"
                        y3="-2.796767"
                        z3="-2.150576"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.075861"
                        y3="2.149987"
                        z3="1.872015"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.281894"
                        y3="3.275152"
                        z3="2.034977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.762307"
                        y3="3.258994"
                        z3="-0.248964"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.372144"
                        y3="4.347083"
                        z3="-0.1511"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.108936"
                        y3="6.1745"
                        z3="1.358668"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.362012"
                        y3="5.06209"
                        z3="0.002069"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.001128"
                        y3="6.198791"
                        z3="-0.023972"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.035053"
                        y3="1.312941"
                        z3="-2.330895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,13,21,23,27,26,12,22,11,10,19,20,24,17,16,15,18,25,1,2,3,9,5,4,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFO1OO1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s5;/rC:-4.8451,-3.285,-.6577;-4.5552,-2.514,1.3309;-5.5297,-1.3093,-.1555;.7951,-1.7642,.9419;2.9333,1.3274,-1.8811;.5361,.8157,-2.3044;-.4187,1.9438,.4558;1.8103,4.6153,1.3179;-2.7613,-.6568,.4375;3.0643,-1.1675,1.3458;4.1125,.3896,-.0557;3.7442,.195,1.4109;4.0408,-1.996,.4766;4.7505,-.9704,-.4278;1.7386,-1.0526,.6286;2.8564,.556,-.839;1.6859,-.1046,-.4825;.4971,.1403,-1.2674;-.8186,-.4752,-.9175;-1.5945,-.0927,.1828;-1.3233,-1.4357,-1.7753;-1.1423,.9601,1.1497;-2.5431,-2.0342,-1.4962;-3.2086,-1.6124,-.3649;-4.5381,-2.1871,.0369;.357,2.7587,1.3066;1.089,3.7717,.4507;2.6023,5.5503,.6232;2.8914,-1.6247,2.3199;4.7771,1.2313,-.2494;3.1064,.9873,1.8073;4.6456,.1467,2.0236;4.7566,-2.4949,1.1293;3.5323,-2.7763,-.0902;4.6551,-1.1993,-1.4892;5.8164,-.9224,-.2062;-.7615,-1.7425,-2.6479;-2.0142,1.387,1.6576;-.5233,.4885,1.9256;-2.9393,-2.7968,-2.1506;1.0759,2.15,1.872;-.2819,3.2752,2.035;1.7623,3.259,-.249;.3721,4.3471,-.1511;3.1089,6.1745,1.3587;3.362,5.0621,.0021;2.0011,6.1988,-.024;2.0351,1.3129,-2.3309;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2757</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2428.4653</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1383.9016</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1466.65651088</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2839.39397318</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4306.05048406</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7657.39900625</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3351.34852219</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04613646</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.48693584</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.83042496</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398820</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000044254651</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000044254651</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000088509301</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.539086916569</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="1148"
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17.2669 17.4213 17.5448 17.6076 17.8656 18.0162 18.1822 18.3681 18.5800 18.7238 18.8797 19.0461 19.1422 19.3478 19.4608 19.6445 19.7017 19.8826 20.0027 20.1823 20.3125 20.4329 20.5700 20.6996 20.8427 21.0072 21.1222 21.3315 21.3681 21.5769 21.7113 21.8684 21.9585 22.0912 22.3320 22.4157 22.6187 22.7847 22.8697 22.9986 23.1298 23.2112 23.3813 23.4329 23.5421 23.7652 23.8756 23.9809 24.1055 24.2252 24.2989 24.4478 24.6399 24.6805 24.8988 25.0914 25.1206 25.2840 25.4284 25.5439 25.7379 25.8790 26.0939 26.1718 26.3484 26.4941 26.7204 26.8489 26.9305 26.9879 27.1588 27.2193 27.3135 27.3839 27.4895 27.5735 27.7551 28.0034 28.1213 28.1727 28.2597 28.4118 28.5660 28.6784 28.8765 29.0259 29.1531 29.2414 29.3554 29.4170 29.5832 29.6428 29.7104 30.1094 30.1286 30.5424 30.5750 30.6507 30.7737 30.9330 31.0773 31.2869 31.4315 31.5458 31.6356 31.8512 32.1020 32.1959 32.3716 32.5665 32.6830 32.8363 32.9953 33.0565 33.2130 33.4272 33.4877 33.7341 33.9898 34.1093 34.1809 34.3993 34.4602 34.5447 34.7046 34.9043 35.0606 35.1318 35.2979 35.4743 35.4931 35.6933 35.8429 36.0235 36.1727 36.3986 36.5545 36.6922 36.7733 36.9721 37.1452 37.2005 37.3598 37.4877 37.6046 37.7877 37.7972 38.1500 38.4478 38.5476 38.6580 38.9440 39.0212 39.1034 39.2776 39.5517 39.6974 39.8107 39.9314 40.0494 40.2258 40.4254 40.5239 40.6196 40.8714 40.9085 41.1713 41.1937 41.3039 41.4488 41.6144 41.6885 41.9758 42.1350 42.2142 42.2341 42.3678 42.5183 42.5542 42.6062 42.7639 42.8959 43.2194 43.4016 43.5229 43.6485 43.6662 43.8026 43.8878 44.1308 44.4785 44.5984 44.7294 44.9474 44.9744 45.0391 45.2855 45.3371 45.5737 45.7968 46.0036 46.2317 46.5040 46.5771 46.8743 46.9768 47.2199 47.3556 47.6380 47.6852 47.8583 48.0762 48.3135 48.5741 48.8511 48.8985 49.5104 49.6750 49.9134 49.9320 50.0292 50.3804 50.4831 50.8862 51.0973 51.2446 51.4002 51.5880 51.7727 51.8037 52.1843 52.2868 52.4562 52.8714 53.0858 53.3261 53.4268 53.5877 53.8627 54.3209 54.5073 54.6773 54.8142 55.1127 55.2653 55.4046 55.6263 55.7793 56.1030 56.4486 56.5924 56.7232 56.8334 57.1702 57.3813 57.4968 57.7841 57.8864 58.3181 58.5950 58.7593 59.0038 59.1831 59.3853 59.5210 59.7759 59.8588 60.1472 60.3009 60.3984 60.4854 60.6588 60.7459 61.0979 61.2658 61.3428 61.7904 61.8670 62.0922 62.2977 62.5123 62.8190 62.8739 63.2096 63.4189 63.4711 63.9299 64.0220 64.1833 64.6148 64.7459 64.9371 65.3329 65.3698 65.4909 65.7212 65.9133 66.0338 66.2532 66.5792 66.7802 66.8892 67.1227 67.3748 67.5816 67.6723 67.8681 68.1683 68.7382 68.9377 69.2747 69.3748 69.6486 70.2236 70.2699 70.5722 70.8748 71.0360 71.1057 71.2680 71.3614 71.4677 71.6139 71.9344 72.1389 72.4391 72.6250 72.8959 73.2766 73.2928 73.3821 73.7219 73.8027 73.9724 74.0457 74.3614 74.5250 74.8061 74.9304 75.0897 75.2866 75.4199 75.7204 75.8474 75.9018 76.4128 76.5007 76.8496 76.9987 77.0843 77.4510 77.5733 77.7221 77.9271 78.0737 78.1348 78.2253 78.5397 78.8588 79.0943 79.1306 79.4121 79.4421 79.5636 79.6113 79.8636 79.9525 80.0386 80.2863 80.5633 80.6543 80.7272 80.7855 80.8853 81.1632 81.2641 81.4331 81.6620 81.8004 81.8295 82.1391 82.1797 82.4272 82.4693 82.6905 82.9095 83.0314 83.1161 83.2233 83.3412 83.5136 83.7455 83.8830 84.0709 84.2112 84.3107 84.3651 84.5819 84.7983 84.8127 85.1439 85.1842 85.5345 85.5950 85.7091 85.7702 85.9537 86.1370 86.4094 86.5334 86.6476 86.7975 86.8717 86.9288 87.0244 87.1327 87.3016 87.4789 87.8066 87.8558 87.9054 87.9686 88.1437 88.2104 88.3547 88.6028 88.6976 88.8168 89.0046 89.1361 89.2569 89.3355 89.4459 89.5466 89.6954 89.8521 89.9214 90.0641 90.1512 90.2666 90.4612 90.5659 90.6616 90.7413 90.8551 91.0281 91.1165 91.2763 91.4132 91.4937 91.6806 91.7759 91.8844 92.0631 92.1814 92.3875 92.5441 92.7557 92.9018 93.0024 93.1505 93.2072 93.2771 93.4422 93.6127 93.7483 93.9103 93.9515 94.0571 94.2613 94.5765 94.7261 94.8820 95.0769 95.1952 95.2724 95.4102 95.6749 95.8064 95.9399 96.0771 96.1977 96.3379 96.3961 96.6274 96.9221 96.9519 97.0871 97.1280 97.3761 97.4148 97.6287 97.7569 97.9497 98.3465 98.4045 98.5415 98.6587 98.7960 99.0939 99.2331 99.4013 99.5707 99.6843 99.7794 100.1351 100.1862 100.3849 100.4627 100.5680 100.6966 100.9015 101.0017 101.0503 101.3444 101.4999 101.6311 101.8406 101.9823 102.2562 102.4547 102.5474 102.8180 103.0465 103.0689 103.2313 103.3630 103.5118 103.6192 103.6734 103.9190 104.2452 104.3054 104.3786 104.5080 104.7289 104.8925 104.9528 105.1831 105.4179 105.4631 105.6078 105.7789 105.9958 106.1237 106.2778 106.3483 106.4476 106.5935 106.8180 107.0304 107.2720 107.3543 107.4199 107.6191 107.7823 107.9259 108.0320 108.2767 108.5062 108.7496 108.7651 108.9247 109.0929 109.2137 109.4743 109.6272 109.6968 109.8273 110.1062 110.2763 110.3621 110.5818 110.6302 110.7901 110.8600 110.9836 111.0510 111.1861 111.3621 111.4359 111.7207 111.8931 111.9487 112.1595 112.2564 112.4798 112.5616 113.1672 113.3513 113.4245 113.5180 113.5870 113.7164 114.1051 114.2824 114.5053 114.7409 114.9068 114.9442 115.1590 115.2515 115.3448 115.6993 115.7873 115.9032 116.0542 116.0993 116.4257 116.7145 116.9211 117.1786 117.2621 117.3117 117.4616 117.6691 117.7387 117.9568 118.1145 118.3326 118.4646 118.6189 118.7821 118.9821 119.1152 119.1916 119.3490 119.3895 119.7034 120.0593 120.2220 120.4968 120.5407 120.7532 120.8848 121.0599 121.2742 121.3629 121.6329 121.6805 121.7956 122.1432 122.3714 122.5535 122.7204 123.0188 123.1636 123.4000 123.4883 123.7389 124.3172 124.4218 124.6018 124.8064 124.8752 125.2656 125.4714 125.7280 125.7986 126.0918 126.3184 126.3955 126.8709 127.0310 127.2487 127.3222 127.4427 127.7455 127.9710 128.1750 128.5508 128.9902 129.1104 129.3133 129.9351 130.0748 130.2312 130.6381 130.6545 130.8471 131.1519 131.3108 131.6248 132.0752 132.1825 132.4706 132.6730 132.8134 132.9618 133.2409 133.5975 133.7987 134.0359 134.4235 134.6884 134.8114 135.4928 135.4993 135.7080 135.8090 136.1283 136.2158 136.3083 136.6614 136.8319 136.8440 137.3181 137.5269 137.7566 137.9361 138.3764 138.7412 139.1653 139.3522 139.7046 139.7626 140.0696 140.2430 140.6849 140.9781 141.0247 141.2352 141.2875 141.4728 141.8453 141.9756 142.0980 142.3388 142.5144 142.6704 142.7387 142.8648 143.1545 143.3149 143.6240 144.1328 144.1448 144.4167 144.6243 144.7575 145.2426 145.5638 145.7931 146.1086 146.4476 146.6955 146.8734 147.0131 147.1115 147.2980 147.5350 147.8204 148.2057 148.3322 148.5705 148.8648 148.9537 149.3445 149.4942 149.7164 149.9287 149.9757 150.8457 151.2557 151.2818 151.4418 152.1447 152.5478 152.7243 152.9288 153.7199 153.7953 153.8801 154.1397 154.3528 154.8794 155.2554 155.8543 155.9145 156.0458 156.2027 156.4817 156.6812 157.1628 157.2386 157.4624 157.8945 158.0771 158.2904 159.3152 159.4530 159.8457 160.2627 160.5960 161.2370 161.9384 162.1226 163.0047 163.3980 164.5947 164.6497 165.0287 165.8788 166.5159 167.0238 167.6445 168.4075 168.8939 169.3960 170.3604 170.6877 171.1231 171.7204 172.5738 173.7891 174.1328 175.0139 175.4509 177.3232 178.0694 179.0289 179.1444 180.6461 181.8503 183.0828 184.5245 185.1675 186.6625 187.3746 187.9155 188.4928 188.5822 188.5841 188.6956 188.7929 188.9366 189.0731 189.1285 189.3782 189.4971 189.5784 189.6690 190.0223 190.4675 191.7471 192.2134 192.4136 192.4615 193.0832 193.1524 194.5299 194.6816 195.2736 196.1376 196.7114 196.9432 197.7494 198.1368 201.1492 201.7928 202.8954 203.0981 203.2368 204.6643 205.2513 206.7364 207.2608 208.0757 209.3622 210.1292 212.3637 227.6870 228.5909 228.7323 232.6828 233.0411 235.5723 238.8166 240.8987 241.4615 244.3124 245.8512 246.9820 247.3798 250.0342 251.4939 622.5783 625.9345 626.5049 632.4468 634.1772 634.7033 636.6231 636.9524 637.5688 638.1847 638.7405 639.4169 640.4474 642.5780 643.5391 643.7365 644.4482 644.8683 649.3819 893.1250 1201.3053 1202.2413 1205.8309 1206.3313 1212.8747 1557.2569 1559.0453 1561.0795</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.177884 -0.175385 -0.177879 -0.497981 -0.319671 -0.463782 -0.361161 -0.396943 -0.350731 0.231312 0.234009 -0.279202 -0.224293 -0.207606 0.195432 0.146424 -0.199741 0.395714 0.029928 0.121278 -0.118120 -0.047126 -0.140499 0.111851 0.495976 0.014842 0.035155 -0.113327 0.073618 0.087080 0.106299 0.100398 0.100138 0.094376 0.096678 0.100548 0.155408 0.107470 0.118627 0.153144 0.088602 0.107530 0.078626 0.090919 0.117621 0.095444 0.093298 0.273586</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.1779 9.1754 9.1779 8.4980 8.3197 8.4638 8.3612 8.3969 7.3507 5.7687 5.7660 6.2792 6.2243 6.2076 5.8046 5.8536 6.1997 5.6043 5.9701 5.8787 6.1181 6.0471 6.1405 5.8881 5.5040 5.9852 5.9648 6.1133 0.9264 0.9129 0.8937 0.8996 0.8999 0.9056 0.9033 0.8995 0.8446 0.8925 0.8814 0.8469 0.9114 0.8925 0.9214 0.9091 0.8824 0.9046 0.9067 0.7264</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.1779 -0.1754 -0.1779 -0.4980 -0.3197 -0.4638 -0.3612 -0.3969 -0.3507 0.2313 0.2340 -0.2792 -0.2243 -0.2076 0.1954 0.1464 -0.1997 0.3957 0.0299 0.1213 -0.1181 -0.0471 -0.1405 0.1119 0.4960 0.0148 0.0352 -0.1133 0.0736 0.0871 0.1063 0.1004 0.1001 0.0944 0.0967 0.1005 0.1554 0.1075 0.1186 0.1531 0.0886 0.1075 0.0786 0.0909 0.1176 0.0954 0.0933 0.2736</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1248 1.1258 1.1188 1.9830 2.2320 2.0317 1.9507 1.9070 3.1107 3.6808 3.7253 4.0695 3.9514 3.9492 3.9869 3.9503 3.3410 3.7807 3.6015 3.9127 4.0274 4.0323 3.9392 3.8705 4.5108 3.8630 3.9137 3.9081 1.0276 1.0198 1.0139 1.0086 1.0034 1.0111 1.0118 1.0043 1.0043 1.0173 0.9907 1.0049 0.9956 1.0030 0.9986 1.0007 0.9913 0.9897 0.9883 1.0547</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1248 1.1258 1.1188 1.9830 2.2320 2.0317 1.9507 1.9070 3.1107 3.6808 3.7253 4.0695 3.9514 3.9492 3.9869 3.9503 3.3410 3.7807 3.6015 3.9127 4.0274 4.0323 3.9392 3.8705 4.5108 3.8630 3.9137 3.9081 1.0276 1.0198 1.0139 1.0086 1.0034 1.0111 1.0118 1.0043 1.0043 1.0173 0.9907 1.0049 0.9956 1.0030 0.9986 1.0007 0.9913 0.9897 0.9883 1.0547</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1333 1.1450 1.1359 1.8548 1.2963 0.8229 1.7355 0.1968 0.9901 0.9125 0.9615 0.9437 1.5243 1.4030 0.9069 0.8713 0.9982 0.9923 0.9059 0.8598 0.9943 0.9948 1.0063 0.9943 0.9439 0.9919 0.9950 0.9949 0.9938 0.9751 1.3445 1.0773 0.8990 1.2784 1.3985 1.0050 1.4232 0.9827 0.9596 1.0050 1.4102 0.9689 1.0177 0.9690 0.9858 0.9740 0.9757 0.9833 0.9808 0.9837 0.9801</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 24 1 24 2 24 3 14 4 15 4 47 5 17 5 47 6 21 6 25 7 26 7 27 8 19 8 23 9 11 9 12 9 14 9 28 10 11 10 13 10 15 10 29 11 30 11 31 12 13 12 32 12 33 13 34 13 35 14 16 15 16 16 17 17 18 18 19 18 20 19 21 20 22 20 36 21 37 21 38 22 23 22 39 23 24 25 26 25 40 25 41 26 42 26 43 27 44 27 45 27 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027274585</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.683785469425</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">52.94299 -48.86800 4.07499 27.60993 -26.97796 0.63197 5.68477 -6.23016 -0.54540</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.15962</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.57290</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
