<?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="-4.804023"
                        y3="-2.039657"
                        z3="1.413148"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.543377"
                        y3="-1.480713"
                        z3="-0.525971"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.727464"
                        y3="-3.446107"
                        z3="-0.212341"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.759739"
                        y3="-1.622732"
                        z3="1.179688"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.9712"
                        y3="1.108367"
                        z3="-1.94441"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.59655"
                        y3="0.528747"
                        z3="-2.36994"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.40202"
                        y3="1.970333"
                        z3="0.22456"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.803634"
                        y3="4.703951"
                        z3="0.941417"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.794401"
                        y3="-0.59101"
                        z3="0.409209"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.032394"
                        y3="-1.002011"
                        z3="1.54392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.108125"
                        y3="0.404465"
                        z3="0.008582"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6981"
                        y3="0.368637"
                        z3="1.476242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.026734"
                        y3="-1.911782"
                        z3="0.780562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.775175"
                        y3="-0.976123"
                        z3="-0.187455"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.718584"
                        y3="-0.967689"
                        z3="0.797355"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.873923"
                        y3="0.459502"
                        z3="-0.82403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.697981"
                        y3="-0.166191"
                        z3="-0.423934"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.529684"
                        y3="-0.018988"
                        z3="-1.261015"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.796815"
                        y3="-0.589981"
                        z3="-0.877736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.612202"
                        y3="-0.067922"
                        z3="0.131043"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.272665"
                        y3="-1.6561"
                        z3="-1.621958"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.194145"
                        y3="1.092993"
                        z3="0.981894"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.50439"
                        y3="-2.211809"
                        z3="-1.314883"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.213804"
                        y3="-1.642688"
                        z3="-0.27665"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.57481"
                        y3="-2.157513"
                        z3="0.107032"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.311112"
                        y3="2.883151"
                        z3="1.028715"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.13722"
                        y3="3.772058"
                        z3="0.122304"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.653915"
                        y3="5.553797"
                        z3="0.207191"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.846607"
                        y3="-1.354989"
                        z3="2.558081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.765753"
                        y3="1.231153"
                        z3="-0.259722"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.038783"
                        y3="1.190987"
                        z3="1.761202"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.580595"
                        y3="0.403186"
                        z3="2.11684"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.716168"
                        y3="-2.36316"
                        z3="1.493379"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.524721"
                        y3="-2.731492"
                        z3="0.265886"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.741301"
                        y3="-1.314981"
                        z3="-1.222661"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.826495"
                        y3="-0.889064"
                        z3="0.086374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.678929"
                        y3="-2.072719"
                        z3="-2.425183"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.085602"
                        y3="1.595485"
                        z3="1.373505"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.638926"
                        y3="0.71171"
                        z3="1.850569"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.881612"
                        y3="-3.053673"
                        z3="-1.877405"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.963869"
                        y3="2.348539"
                        z3="1.732086"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.380253"
                        y3="3.495034"
                        z3="1.622993"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.854421"
                        y3="3.168802"
                        z3="-0.449656"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.48801"
                        y3="4.279451"
                        z3="-0.604506"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.12176"
                        y3="6.246675"
                        z3="0.905864"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.444194"
                        y3="4.996374"
                        z3="-0.30831"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.10616"
                        y3="6.136521"
                        z3="-0.542144"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.081738"
                        y3="1.03094"
                        z3="-2.410083"/>
               </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 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 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 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" 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:-4.804,-2.0397,1.4131;-5.5434,-1.4807,-.526;-4.7275,-3.4461,-.2123;.7597,-1.6227,1.1797;2.9712,1.1084,-1.9444;.5966,.5287,-2.3699;-.402,1.9703,.2246;1.8036,4.704,.9414;-2.7944,-.591,.4092;3.0324,-1.002,1.5439;4.1081,.4045,.0086;3.6981,.3686,1.4762;4.0267,-1.9118,.7806;4.7752,-.9761,-.1875;1.7186,-.9677,.7974;2.8739,.4595,-.824;1.698,-.1662,-.4239;.5297,-.019,-1.261;-.7968,-.59,-.8777;-1.6122,-.0679,.131;-1.2727,-1.6561,-1.622;-1.1941,1.093,.9819;-2.5044,-2.2118,-1.3149;-3.2138,-1.6427,-.2767;-4.5748,-2.1575,.107;.3111,2.8832,1.0287;1.1372,3.7721,.1223;2.6539,5.5538,.2072;2.8466,-1.355,2.5581;4.7658,1.2312,-.2597;3.0388,1.191,1.7612;4.5806,.4032,2.1168;4.7162,-2.3632,1.4934;3.5247,-2.7315,.2659;4.7413,-1.315,-1.2227;5.8265,-.8891,.0864;-.6789,-2.0727,-2.4252;-2.0856,1.5955,1.3735;-.6389,.7117,1.8506;-2.8816,-3.0537,-1.8774;.9639,2.3485,1.7321;-.3803,3.495,1.623;1.8544,3.1688,-.4497;.488,4.2795,-.6045;3.1218,6.2467,.9059;3.4442,4.9964,-.3083;2.1062,6.1365,-.5421;2.0817,1.0309,-2.4101;</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">2838.7368563302 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">1.420e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.461 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.223 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.690 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="-4.80402303"
                                 y3="-2.03965672"
                                 z3="1.41314803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.54337746"
                                 y3="-1.48071342"
                                 z3="-0.52597057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.72746412"
                                 y3="-3.44610716"
                                 z3="-0.21234091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.75973903"
                                 y3="-1.62273151"
                                 z3="1.17968751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.97119965"
                                 y3="1.10836717"
                                 z3="-1.94441027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.59655038"
                                 y3="0.52874674"
                                 z3="-2.36994046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.40202048"
                                 y3="1.97033291"
                                 z3="0.22456044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.80363418"
                                 y3="4.70395073"
                                 z3="0.94141683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.7944007"
                                 y3="-0.59101026"
                                 z3="0.40920863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.03239373"
                                 y3="-1.00201055"
                                 z3="1.54392023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.10812475"
                                 y3="0.4044654"
                                 z3="0.00858222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.69810007"
                                 y3="0.3686374"
                                 z3="1.47624192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.02673363"
                                 y3="-1.91178206"
                                 z3="0.78056229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.77517456"
                                 y3="-0.9761235"
                                 z3="-0.18745482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.71858435"
                                 y3="-0.96768893"
                                 z3="0.79735484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.87392262"
                                 y3="0.45950243"
                                 z3="-0.82402972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.69798075"
                                 y3="-0.16619127"
                                 z3="-0.42393397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.5296837"
                                 y3="-0.01898832"
                                 z3="-1.26101492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.79681465"
                                 y3="-0.5899811"
                                 z3="-0.87773605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.61220206"
                                 y3="-0.06792194"
                                 z3="0.13104288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.27266538"
                                 y3="-1.65609962"
                                 z3="-1.62195847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.19414496"
                                 y3="1.09299332"
                                 z3="0.98189387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.5043903"
                                 y3="-2.21180935"
                                 z3="-1.31488251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.21380446"
                                 y3="-1.64268762"
                                 z3="-0.2766495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.57480977"
                                 y3="-2.15751295"
                                 z3="0.10703234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.31111197"
                                 y3="2.88315055"
                                 z3="1.02871502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.13721984"
                                 y3="3.7720585"
                                 z3="0.12230382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.65391516"
                                 y3="5.55379729"
                                 z3="0.20719067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.84660749"
                                 y3="-1.35498878"
                                 z3="2.55808068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.76575283"
                                 y3="1.23115338"
                                 z3="-0.25972164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.03878308"
                                 y3="1.19098662"
                                 z3="1.76120226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.58059473"
                                 y3="0.40318592"
                                 z3="2.11683983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7161681"
                                 y3="-2.36316032"
                                 z3="1.49337913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.52472116"
                                 y3="-2.73149248"
                                 z3="0.26588557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.74130098"
                                 y3="-1.31498059"
                                 z3="-1.22266077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.82649502"
                                 y3="-0.88906368"
                                 z3="0.08637391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.67892946"
                                 y3="-2.07271876"
                                 z3="-2.42518336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.08560212"
                                 y3="1.59548466"
                                 z3="1.37350487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.63892555"
                                 y3="0.71170959"
                                 z3="1.85056907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.88161205"
                                 y3="-3.05367305"
                                 z3="-1.877405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.96386866"
                                 y3="2.34853942"
                                 z3="1.73208563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.3802532"
                                 y3="3.49503421"
                                 z3="1.62299344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.85442114"
                                 y3="3.16880228"
                                 z3="-0.44965553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.48801"
                                 y3="4.279451"
                                 z3="-0.60450611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.12175992"
                                 y3="6.24667503"
                                 z3="0.90586366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.44419351"
                                 y3="4.99637432"
                                 z3="-0.30830953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.1061601"
                                 y3="6.13652053"
                                 z3="-0.54214404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.0817378"
                                 y3="1.03093954"
                                 z3="-2.41008252">
                              <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 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 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 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" 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:-4.804,-2.0397,1.4131;-5.5434,-1.4807,-.526;-4.7275,-3.4461,-.2123;.7597,-1.6227,1.1797;2.9712,1.1084,-1.9444;.5966,.5287,-2.3699;-.402,1.9703,.2246;1.8036,4.704,.9414;-2.7944,-.591,.4092;3.0324,-1.002,1.5439;4.1081,.4045,.0086;3.6981,.3686,1.4762;4.0267,-1.9118,.7806;4.7752,-.9761,-.1875;1.7186,-.9677,.7974;2.8739,.4595,-.824;1.698,-.1662,-.4239;.5297,-.019,-1.261;-.7968,-.59,-.8777;-1.6122,-.0679,.131;-1.2727,-1.6561,-1.622;-1.1941,1.093,.9819;-2.5044,-2.2118,-1.3149;-3.2138,-1.6427,-.2766;-4.5748,-2.1575,.107;.3111,2.8832,1.0287;1.1372,3.7721,.1223;2.6539,5.5538,.2072;2.8466,-1.355,2.5581;4.7658,1.2312,-.2597;3.0388,1.191,1.7612;4.5806,.4032,2.1168;4.7162,-2.3632,1.4934;3.5247,-2.7315,.2659;4.7413,-1.315,-1.2227;5.8265,-.8891,.0864;-.6789,-2.0727,-2.4252;-2.0856,1.5955,1.3735;-.6389,.7117,1.8506;-2.8816,-3.0537,-1.8774;.9639,2.3485,1.7321;-.3803,3.495,1.623;1.8544,3.1688,-.4497;.488,4.2795,-.6045;3.1218,6.2467,.9059;3.4442,4.9964,-.3083;2.1062,6.1365,-.5421;2.0817,1.0309,-2.4101;</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="-4.804023"
                        y3="-2.039657"
                        z3="1.413148"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.543377"
                        y3="-1.480713"
                        z3="-0.525971"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.727464"
                        y3="-3.446107"
                        z3="-0.212341"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.759739"
                        y3="-1.622732"
                        z3="1.179688"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.9712"
                        y3="1.108367"
                        z3="-1.94441"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.59655"
                        y3="0.528747"
                        z3="-2.36994"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.40202"
                        y3="1.970333"
                        z3="0.22456"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.803634"
                        y3="4.703951"
                        z3="0.941417"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.794401"
                        y3="-0.59101"
                        z3="0.409209"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.032394"
                        y3="-1.002011"
                        z3="1.54392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.108125"
                        y3="0.404465"
                        z3="0.008582"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6981"
                        y3="0.368637"
                        z3="1.476242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.026734"
                        y3="-1.911782"
                        z3="0.780562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.775175"
                        y3="-0.976123"
                        z3="-0.187455"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.718584"
                        y3="-0.967689"
                        z3="0.797355"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.873923"
                        y3="0.459502"
                        z3="-0.82403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.697981"
                        y3="-0.166191"
                        z3="-0.423934"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.529684"
                        y3="-0.018988"
                        z3="-1.261015"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.796815"
                        y3="-0.589981"
                        z3="-0.877736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.612202"
                        y3="-0.067922"
                        z3="0.131043"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.272665"
                        y3="-1.6561"
                        z3="-1.621958"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.194145"
                        y3="1.092993"
                        z3="0.981894"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.50439"
                        y3="-2.211809"
                        z3="-1.314883"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.213804"
                        y3="-1.642688"
                        z3="-0.27665"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.57481"
                        y3="-2.157513"
                        z3="0.107032"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.311112"
                        y3="2.883151"
                        z3="1.028715"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.13722"
                        y3="3.772058"
                        z3="0.122304"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.653915"
                        y3="5.553797"
                        z3="0.207191"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.846607"
                        y3="-1.354989"
                        z3="2.558081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.765753"
                        y3="1.231153"
                        z3="-0.259722"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.038783"
                        y3="1.190987"
                        z3="1.761202"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.580595"
                        y3="0.403186"
                        z3="2.11684"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.716168"
                        y3="-2.36316"
                        z3="1.493379"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.524721"
                        y3="-2.731492"
                        z3="0.265886"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.741301"
                        y3="-1.314981"
                        z3="-1.222661"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.826495"
                        y3="-0.889064"
                        z3="0.086374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.678929"
                        y3="-2.072719"
                        z3="-2.425183"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.085602"
                        y3="1.595485"
                        z3="1.373505"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.638926"
                        y3="0.71171"
                        z3="1.850569"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.881612"
                        y3="-3.053673"
                        z3="-1.877405"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.963869"
                        y3="2.348539"
                        z3="1.732086"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.380253"
                        y3="3.495034"
                        z3="1.622993"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.854421"
                        y3="3.168802"
                        z3="-0.449656"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.48801"
                        y3="4.279451"
                        z3="-0.604506"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.12176"
                        y3="6.246675"
                        z3="0.905864"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.444194"
                        y3="4.996374"
                        z3="-0.30831"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.10616"
                        y3="6.136521"
                        z3="-0.542144"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.081738"
                        y3="1.03094"
                        z3="-2.410083"/>
               </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 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 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 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" 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:-4.804,-2.0397,1.4131;-5.5434,-1.4807,-.526;-4.7275,-3.4461,-.2123;.7597,-1.6227,1.1797;2.9712,1.1084,-1.9444;.5966,.5287,-2.3699;-.402,1.9703,.2246;1.8036,4.704,.9414;-2.7944,-.591,.4092;3.0324,-1.002,1.5439;4.1081,.4045,.0086;3.6981,.3686,1.4762;4.0267,-1.9118,.7806;4.7752,-.9761,-.1875;1.7186,-.9677,.7974;2.8739,.4595,-.824;1.698,-.1662,-.4239;.5297,-.019,-1.261;-.7968,-.59,-.8777;-1.6122,-.0679,.131;-1.2727,-1.6561,-1.622;-1.1941,1.093,.9819;-2.5044,-2.2118,-1.3149;-3.2138,-1.6427,-.2767;-4.5748,-2.1575,.107;.3111,2.8832,1.0287;1.1372,3.7721,.1223;2.6539,5.5538,.2072;2.8466,-1.355,2.5581;4.7658,1.2312,-.2597;3.0388,1.191,1.7612;4.5806,.4032,2.1168;4.7162,-2.3632,1.4934;3.5247,-2.7315,.2659;4.7413,-1.315,-1.2227;5.8265,-.8891,.0864;-.6789,-2.0727,-2.4252;-2.0856,1.5955,1.3735;-.6389,.7117,1.8506;-2.8816,-3.0537,-1.8774;.9639,2.3485,1.7321;-.3803,3.495,1.623;1.8544,3.1688,-.4497;.488,4.2795,-.6045;3.1218,6.2467,.9059;3.4442,4.9964,-.3083;2.1062,6.1365,-.5421;2.0817,1.0309,-2.4101;</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">2763</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2429.3258</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1381.6746</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">-1466.65603549</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2838.73685633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4305.39289182</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7656.07262878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3350.67973696</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04578460</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.48932475</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.83328926</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398591</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999889506115</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999889506115</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999779012229</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.539477421974</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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17.2602 17.4947 17.5839 17.7302 17.8105 17.8851 18.1735 18.3916 18.6330 18.6714 18.8689 19.0091 19.0956 19.3661 19.3855 19.6344 19.6878 19.8284 19.9774 20.1919 20.2670 20.4415 20.5357 20.6955 20.7482 20.9745 21.1034 21.2420 21.2857 21.5605 21.6951 21.8020 22.0046 22.1655 22.3182 22.4047 22.5822 22.7201 22.8550 23.0125 23.0917 23.2273 23.4262 23.4836 23.5690 23.7776 23.8273 23.9763 24.0231 24.1651 24.3130 24.5098 24.5738 24.7131 24.8201 25.0082 25.0841 25.1923 25.4519 25.5832 25.7387 25.9296 26.0494 26.1677 26.3375 26.4980 26.7230 26.7986 26.8836 27.0136 27.1536 27.2335 27.3858 27.4433 27.5458 27.6177 27.7524 27.9861 28.1334 28.2545 28.3381 28.4048 28.5084 28.6521 28.8231 29.0624 29.1020 29.1786 29.4164 29.4970 29.5645 29.6945 29.7958 30.0479 30.1420 30.5028 30.5327 30.6346 30.7893 30.8818 31.0415 31.3031 31.4374 31.5343 31.6805 31.8690 32.0366 32.1820 32.3917 32.5608 32.7481 32.8511 32.9611 33.0935 33.2943 33.3781 33.4695 33.6900 33.7500 34.0305 34.1316 34.2462 34.4217 34.5294 34.6747 34.9283 35.0412 35.1275 35.3378 35.4773 35.5853 35.6810 35.8300 36.0312 36.1919 36.3999 36.4979 36.7222 36.8236 36.9126 37.1728 37.2616 37.3581 37.4482 37.6328 37.7607 37.8513 38.1837 38.4690 38.5651 38.6635 38.9641 39.0499 39.1838 39.3212 39.6718 39.7134 39.8200 39.9905 40.0696 40.2859 40.4637 40.5347 40.6914 40.8428 40.8707 41.2096 41.3449 41.4186 41.5526 41.6115 41.7352 41.9367 42.1825 42.1984 42.2689 42.3829 42.5104 42.5962 42.6362 42.7889 42.9198 43.2223 43.3457 43.4409 43.5802 43.6487 43.8747 43.9310 44.0838 44.5021 44.5989 44.7862 44.8521 45.0522 45.1177 45.2471 45.3339 45.6491 45.7955 46.0390 46.1803 46.4157 46.6508 46.9174 47.0115 47.2621 47.2852 47.5509 47.7263 47.9705 48.0195 48.2089 48.5595 48.6533 48.8708 49.3702 49.6218 49.7569 49.8804 49.9445 50.2487 50.4554 50.8527 51.0442 51.2371 51.3824 51.5075 51.7969 52.1874 52.2537 52.4526 52.6630 52.8424 53.1052 53.3027 53.4379 53.5739 53.9343 54.3365 54.5726 54.6404 54.9145 55.1708 55.3774 55.5360 55.6960 55.8649 56.0488 56.3117 56.5779 56.7195 56.7965 57.1760 57.3233 57.5596 57.8052 57.8416 58.3240 58.4572 58.7576 58.9088 59.2087 59.3579 59.5276 59.6816 59.8727 60.1404 60.2158 60.3770 60.4403 60.6557 60.7884 61.1137 61.2621 61.3145 61.8255 61.8746 62.1250 62.3069 62.4565 62.8678 62.9920 63.3399 63.4177 63.7652 63.9554 63.9760 64.2089 64.6048 64.6754 64.7876 65.0801 65.3390 65.4991 65.6973 65.8774 66.0616 66.3004 66.6034 66.8433 66.9908 67.1110 67.3474 67.6230 67.7455 67.8857 68.0425 68.6540 68.8724 69.1779 69.3871 69.6307 70.1792 70.2696 70.5237 70.8161 71.0604 71.1531 71.2657 71.3718 71.4901 71.6601 71.9426 72.0928 72.3615 72.6639 72.8311 73.2723 73.3270 73.4497 73.6898 73.8072 73.9982 74.0606 74.3613 74.5033 74.8516 74.9360 75.0323 75.3166 75.4823 75.6123 75.9258 75.9782 76.4251 76.5747 76.8788 76.9493 77.1429 77.4603 77.5537 77.7034 77.8768 78.0170 78.1161 78.2475 78.4507 78.9148 79.1006 79.1378 79.2778 79.4630 79.5657 79.6609 79.7589 80.0103 80.0721 80.4124 80.5081 80.7172 80.7726 80.8744 80.9269 81.2294 81.2613 81.4945 81.7038 81.8557 81.8611 81.9799 82.1244 82.4209 82.4598 82.6519 82.8209 82.9367 83.1746 83.2440 83.3393 83.4774 83.6764 83.8991 83.9841 84.2123 84.2535 84.3844 84.6250 84.7648 84.9185 85.2115 85.2782 85.5060 85.5737 85.6531 85.7849 85.9284 86.1929 86.3692 86.4249 86.6763 86.7384 86.8595 86.9633 87.0085 87.1555 87.4153 87.4461 87.7795 87.8677 87.9142 88.0467 88.1467 88.1949 88.4208 88.4678 88.7104 88.9199 89.0289 89.1155 89.2047 89.3303 89.5439 89.5526 89.7264 89.8074 89.9888 90.0799 90.2068 90.3432 90.5614 90.6324 90.6530 90.8164 90.8263 91.0657 91.1397 91.3334 91.4271 91.5472 91.7445 91.9069 91.9891 92.0361 92.2121 92.4674 92.5856 92.7051 92.9118 92.9702 93.1189 93.2118 93.2565 93.4752 93.6230 93.7356 93.8370 94.0166 94.0800 94.3421 94.5919 94.7103 94.8721 95.1059 95.2143 95.3406 95.4748 95.5715 95.7906 95.9826 96.0734 96.1598 96.4342 96.4989 96.5321 96.8274 96.9486 97.1017 97.1187 97.4471 97.5918 97.7340 97.9187 98.0007 98.0283 98.3658 98.5304 98.6540 98.8460 99.1772 99.2098 99.3963 99.6248 99.7482 99.8199 100.1528 100.1774 100.4402 100.5379 100.5829 100.7229 100.9408 100.9719 101.0871 101.3672 101.4154 101.6540 101.8304 102.0272 102.2978 102.4255 102.5389 102.8142 102.9887 103.0496 103.1823 103.3356 103.4759 103.5982 103.6484 103.9502 104.2311 104.3436 104.4632 104.5644 104.6514 104.9637 105.0631 105.1620 105.3381 105.4825 105.5923 105.7214 105.8857 106.0480 106.0993 106.1993 106.4880 106.6523 106.7891 107.0110 107.1847 107.3555 107.4435 107.6171 107.8104 107.8926 108.0516 108.2932 108.6423 108.6683 108.7488 108.9315 109.1443 109.2667 109.4131 109.5231 109.7284 109.8707 109.9994 110.1994 110.3322 110.5312 110.6179 110.8236 110.8704 111.0154 111.0873 111.2064 111.2624 111.5217 111.6397 111.9545 112.0172 112.1268 112.2960 112.4196 112.6009 113.0683 113.1553 113.2849 113.4248 113.5811 113.7338 114.1780 114.3649 114.5591 114.7684 114.9610 115.0487 115.0882 115.2716 115.3192 115.6800 115.8122 115.8610 116.1217 116.1805 116.4613 116.6354 116.9147 117.1932 117.2465 117.3789 117.5691 117.6833 117.8283 118.0288 118.0962 118.2595 118.4029 118.5734 118.8131 118.8765 119.1609 119.2123 119.2276 119.4240 119.5968 120.1092 120.2621 120.4145 120.5426 120.8579 120.9116 121.1061 121.3067 121.3984 121.5301 121.7001 121.7672 122.1019 122.3467 122.4490 122.6503 123.0507 123.1943 123.2837 123.5167 123.7673 124.2907 124.4422 124.6402 124.8433 125.0268 125.2236 125.4870 125.7219 125.8487 126.0978 126.3798 126.5977 126.9631 127.0174 127.1864 127.3987 127.4640 127.7570 127.9475 128.1642 128.5861 128.9071 129.0728 129.2846 129.9308 130.0043 130.1914 130.6558 130.6837 130.8765 131.0816 131.3673 131.5494 132.0202 132.0616 132.5098 132.6556 132.7380 132.9640 133.2492 133.6433 133.8163 134.0435 134.4734 134.6588 134.7668 135.4842 135.5900 135.7194 135.7800 136.0850 136.2568 136.3316 136.6667 136.7296 136.8563 137.3624 137.5403 137.7342 138.0356 138.4550 138.6800 139.2191 139.4043 139.6391 139.7821 139.9445 140.2465 140.6190 140.9816 141.0323 141.1980 141.2366 141.4669 141.8672 141.9355 142.1109 142.4224 142.5067 142.7663 142.7747 142.8892 143.1606 143.3509 143.6473 144.0977 144.1894 144.4119 144.6024 144.7225 145.2055 145.6323 145.8245 146.1270 146.2135 146.6976 146.8110 147.0454 147.1213 147.3142 147.5095 147.7343 148.1603 148.4044 148.7360 148.9062 149.3308 149.4753 149.6669 149.7562 150.0241 150.5662 150.9038 151.2092 151.3304 151.5199 152.1185 152.5394 152.8042 152.9111 153.4088 153.7444 153.9413 154.1644 154.3539 154.8283 155.2342 155.8496 155.8880 156.0318 156.1794 156.4697 156.7232 157.0683 157.2408 157.4067 157.9741 157.9995 158.2330 159.3411 159.4880 159.8881 160.2453 160.5494 161.2633 162.0156 162.1633 163.1008 163.4465 164.5919 164.6391 165.0159 165.9530 166.6071 167.1236 167.5978 168.4770 168.9094 169.3803 170.2922 170.6441 171.1348 171.7457 172.6917 173.7903 174.0649 174.9966 175.4545 177.3586 178.1540 178.9906 179.0595 180.5305 181.9122 183.1658 184.5166 185.1557 186.6774 187.4080 187.8904 188.5627 188.6203 188.6387 188.7222 188.7646 188.9386 189.0341 189.1217 189.3490 189.5252 189.5651 189.6732 190.0619 190.4559 191.7995 192.1929 192.3978 192.7276 192.9229 193.0900 194.5662 194.6926 195.1418 196.2088 196.6845 196.9711 197.8156 198.1850 201.1869 201.8393 202.7751 203.1998 203.3467 204.6108 205.2630 206.9774 207.2399 208.0932 209.7180 209.8903 212.6171 227.7532 228.4556 228.9404 232.8988 232.9468 235.5609 238.9745 240.9902 241.3052 244.0361 245.6391 247.0180 247.3298 250.1935 251.2762 622.4827 625.8482 626.5323 632.4118 634.1392 634.7653 636.5694 636.8762 637.7164 638.1108 638.6619 639.3684 640.3745 642.6864 643.5228 643.7719 644.4819 644.9097 649.3423 893.1128 1201.2261 1202.2632 1205.8721 1206.5182 1212.7332 1558.3065 1558.9795 1560.5401</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">-0.172041 -0.179226 -0.178319 -0.498196 -0.321700 -0.461556 -0.360198 -0.397108 -0.352491 0.236812 0.232154 -0.277917 -0.228718 -0.201626 0.196365 0.140612 -0.200199 0.396097 0.035570 0.121459 -0.120809 -0.046003 -0.152266 0.118603 0.496825 0.014725 0.031709 -0.113331 0.072531 0.088131 0.104253 0.100688 0.099359 0.094671 0.096439 0.100732 0.155786 0.107979 0.117285 0.153859 0.089617 0.105972 0.079922 0.093353 0.117801 0.094785 0.093854 0.273757</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">9.1720 9.1792 9.1783 8.4982 8.3217 8.4616 8.3602 8.3971 7.3525 5.7632 5.7678 6.2779 6.2287 6.2016 5.8036 5.8594 6.2002 5.6039 5.9644 5.8785 6.1208 6.0460 6.1523 5.8814 5.5032 5.9853 5.9683 6.1133 0.9275 0.9119 0.8957 0.8993 0.9006 0.9053 0.9036 0.8993 0.8442 0.8920 0.8827 0.8461 0.9104 0.8940 0.9201 0.9066 0.8822 0.9052 0.9061 0.7262</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">-0.1720 -0.1792 -0.1783 -0.4982 -0.3217 -0.4616 -0.3602 -0.3971 -0.3525 0.2368 0.2322 -0.2779 -0.2287 -0.2016 0.1964 0.1406 -0.2002 0.3961 0.0356 0.1215 -0.1208 -0.0460 -0.1523 0.1186 0.4968 0.0147 0.0317 -0.1133 0.0725 0.0881 0.1043 0.1007 0.0994 0.0947 0.0964 0.1007 0.1558 0.1080 0.1173 0.1539 0.0896 0.1060 0.0799 0.0934 0.1178 0.0948 0.0939 0.2738</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1315 1.1132 1.1231 1.9843 2.2269 2.0345 1.9527 1.9064 3.0954 3.6700 3.7284 4.0706 3.9584 3.9450 3.9865 3.9560 3.3392 3.7763 3.6108 3.9178 4.0303 4.0332 3.9670 3.8646 4.5058 3.8619 3.9157 3.9075 1.0273 1.0195 1.0149 1.0086 1.0035 1.0098 1.0126 1.0042 1.0041 1.0168 0.9913 1.0055 0.9959 1.0029 0.9971 1.0005 0.9912 0.9897 0.9885 1.0561</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1315 1.1132 1.1231 1.9843 2.2269 2.0345 1.9527 1.9064 3.0954 3.6700 3.7284 4.0706 3.9584 3.9450 3.9865 3.9560 3.3392 3.7763 3.6108 3.9178 4.0303 4.0332 3.9670 3.8646 4.5058 3.8619 3.9157 3.9075 1.0273 1.0195 1.0149 1.0086 1.0035 1.0098 1.0126 1.0042 1.0041 1.0168 0.9913 1.0055 0.9959 1.0029 0.9971 1.0005 0.9912 0.9897 0.9885 1.0561</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">1.1501 1.1295 1.1322 1.8553 1.2963 0.8187 1.7355 0.2019 0.9898 0.9144 0.9613 0.9436 1.5103 1.4009 0.9063 0.8699 0.9967 0.9928 0.9056 0.8624 0.9970 0.9919 1.0073 0.9942 0.9444 0.9912 0.9963 0.9939 0.9943 0.9756 1.3424 1.0782 0.8991 1.2904 1.3957 1.0078 1.4339 0.9836 0.9598 1.0034 1.4163 0.9669 1.0128 0.9680 0.9863 0.9733 0.9768 0.9840 0.9808 0.9834 0.9802</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">-0.027305983</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.683341474622</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">53.20022 -49.10695 4.09327 28.03393 -27.47116 0.56277 4.76364 -5.20320 -0.43955</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.15509</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.56139</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
