<?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="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.462027"
                        y3="-3.802423"
                        z3="2.456623"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.482985"
                        y3="-1.911674"
                        z3="2.260692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.597702"
                        y3="0.306524"
                        z3="-0.137837"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.83354"
                        y3="-0.756374"
                        z3="1.381084"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.845219"
                        y3="-2.331184"
                        z3="0.907428"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.262342"
                        y3="3.20932"
                        z3="-1.755374"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.734014"
                        y3="1.433035"
                        z3="2.950406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.687858"
                        y3="-2.039191"
                        z3="-0.326406"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.091696"
                        y3="-2.036062"
                        z3="-1.811685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.202793"
                        y3="-2.179537"
                        z3="-0.050747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5953"
                        y3="-1.823684"
                        z3="-1.958217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.675166"
                        y3="-3.347458"
                        z3="-2.465758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.134599"
                        y3="-0.793503"
                        z3="0.404353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.781128"
                        y3="-2.915685"
                        z3="1.048491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.235443"
                        y3="-1.527128"
                        z3="-0.813828"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.759693"
                        y3="1.53834"
                        z3="0.543852"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.560646"
                        y3="-3.001924"
                        z3="1.397728"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.103631"
                        y3="-1.589547"
                        z3="-0.473902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.498875"
                        y3="-2.318043"
                        z3="0.640486"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.018145"
                        y3="2.597102"
                        z3="-0.233876"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.698262"
                        y3="2.36554"
                        z3="-0.611485"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.649477"
                        y3="3.790531"
                        z3="-0.542686"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.010829"
                        y3="3.353802"
                        z3="-1.299505"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.197902"
                        y3="1.449392"
                        z3="1.899756"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.948971"
                        y3="4.7683"
                        z3="-1.237748"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.634997"
                        y3="4.558935"
                        z3="-1.612861"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.271728"
                        y3="-2.488854"
                        z3="2.186037"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.152942"
                        y3="2.333915"
                        z3="-1.192479"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.957022"
                        y3="1.617974"
                        z3="-2.068593"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.323386"
                        y3="2.216257"
                        z3="0.181908"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.948912"
                        y3="0.788668"
                        z3="-1.565269"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.305048"
                        y3="1.365518"
                        z3="0.670706"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.125034"
                        y3="0.655035"
                        z3="-0.195622"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.206528"
                        y3="-2.87148"
                        z3="0.157604"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.582004"
                        y3="-1.21564"
                        z3="-2.324811"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.15775"
                        y3="-2.602916"
                        z3="-1.438993"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.925426"
                        y3="-0.858728"
                        z3="-1.568075"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.88342"
                        y3="-1.854517"
                        z3="-3.00975"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.148352"
                        y3="-4.199705"
                        z3="-1.972994"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.596487"
                        y3="-3.502322"
                        z3="-2.433499"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.975772"
                        y3="-3.363623"
                        z3="-3.514037"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.509207"
                        y3="-3.44173"
                        z3="1.653948"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.515912"
                        y3="-0.948734"
                        z3="-1.684339"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.817368"
                        y3="1.803292"
                        z3="0.636567"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.841406"
                        y3="-3.610532"
                        z3="2.247116"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.842647"
                        y3="-1.067607"
                        z3="-1.068692"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.218519"
                        y3="1.425549"
                        z3="-0.366619"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.676734"
                        y3="3.958686"
                        z3="-0.24583"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.431938"
                        y3="5.703727"
                        z3="-1.48677"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.087925"
                        y3="5.320499"
                        z3="-2.154126"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.607432"
                        y3="-2.059267"
                        z3="2.940396"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.815215"
                        y3="1.722929"
                        z3="-3.137036"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.708637"
                        y3="2.782758"
                        z3="0.870248"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.580661"
                        y3="0.239384"
                        z3="-2.25131"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.435478"
                        y3="1.272103"
                        z3="1.741119"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.894991"
                        y3="0.00309"
                        z3="0.193026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23F2NO4">
                  <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.27930639999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.462,-3.8024,2.4566;-4.483,-1.9117,2.2607;2.5977,.3065,-.1378;3.8335,-.7564,1.3811;-2.8452,-2.3312,.9074;-1.2623,3.2093,-1.7554;1.734,1.433,2.9504;2.6879,-2.0392,-.3264;3.0917,-2.0361,-1.8117;1.2028,-2.1795,-.0507;4.5953,-1.8237,-1.9582;2.6752,-3.3475,-2.4658;3.1346,-.7935,.4044;.7811,-2.9157,1.0485;.2354,-1.5271,-.8138;2.7597,1.5383,.5439;-.5606,-3.0019,1.3977;-1.1036,-1.5895,-.4739;-1.4989,-2.318,.6405;2.0181,2.5971,-.2339;.6983,2.3655,-.6115;2.6495,3.7905,-.5427;.0108,3.3538,-1.2995;2.1979,1.4494,1.8998;1.949,4.7683,-1.2377;.635,4.5589,-1.6129;-3.2717,-2.4889,2.186;-2.1529,2.3339,-1.1925;-2.957,1.618,-2.0686;-2.3234,2.2163,.1819;-3.9489,.7887,-1.5653;-3.305,1.3655,.6707;-4.125,.655,-.1956;3.2065,-2.8715,.1576;2.582,-1.2156,-2.3248;5.1578,-2.6029,-1.439;4.9254,-.8587,-1.5681;4.8834,-1.8545,-3.0097;3.1484,-4.1997,-1.973;1.5965,-3.5023,-2.4335;2.9758,-3.3636,-3.514;1.5092,-3.4417,1.6539;.5159,-.9487,-1.6843;3.8174,1.8033,.6366;-.8414,-3.6105,2.2471;-1.8426,-1.0676,-1.0687;.2185,1.4255,-.3666;3.6767,3.9587,-.2458;2.4319,5.7037,-1.4868;.0879,5.3205,-2.1541;-2.6074,-2.0593,2.9404;-2.8152,1.7229,-3.137;-1.7086,2.7828,.8702;-4.5807,.2394,-2.2513;-3.4355,1.2721,1.7411;-4.895,.0031,.193;</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">1870</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">236</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1345</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3434.3762729107 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">5.364e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.846 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">0.860 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.723 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="-3.46202706"
                                 y3="-3.8024232"
                                 z3="2.45662278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.48298541"
                                 y3="-1.91167448"
                                 z3="2.26069197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.59770196"
                                 y3="0.30652422"
                                 z3="-0.13783663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.83354023"
                                 y3="-0.75637396"
                                 z3="1.3810835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.84521906"
                                 y3="-2.33118412"
                                 z3="0.90742777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.26234182"
                                 y3="3.20932007"
                                 z3="-1.75537364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.73401352"
                                 y3="1.4330351"
                                 z3="2.95040602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.68785795"
                                 y3="-2.03919129"
                                 z3="-0.32640647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.09169622"
                                 y3="-2.03606172"
                                 z3="-1.81168527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.20279283"
                                 y3="-2.17953686"
                                 z3="-0.0507468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.59530046"
                                 y3="-1.82368441"
                                 z3="-1.95821692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.67516587"
                                 y3="-3.34745781"
                                 z3="-2.46575823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.13459944"
                                 y3="-0.79350339"
                                 z3="0.40435265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.78112751"
                                 y3="-2.91568541"
                                 z3="1.04849089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.23544255"
                                 y3="-1.52712752"
                                 z3="-0.81382831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.75969317"
                                 y3="1.53833951"
                                 z3="0.54385159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.56064575"
                                 y3="-3.00192408"
                                 z3="1.39772775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.10363095"
                                 y3="-1.58954651"
                                 z3="-0.47390248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.49887479"
                                 y3="-2.31804328"
                                 z3="0.64048623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.01814542"
                                 y3="2.59710217"
                                 z3="-0.23387574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.69826162"
                                 y3="2.36554021"
                                 z3="-0.61148522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.64947668"
                                 y3="3.79053123"
                                 z3="-0.54268624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.01082915"
                                 y3="3.35380185"
                                 z3="-1.29950514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.19790215"
                                 y3="1.44939207"
                                 z3="1.89975636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.94897144"
                                 y3="4.76830014"
                                 z3="-1.23774796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.63499744"
                                 y3="4.55893545"
                                 z3="-1.61286102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.27172754"
                                 y3="-2.4888536"
                                 z3="2.18603712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.15294156"
                                 y3="2.33391509"
                                 z3="-1.19247868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.95702156"
                                 y3="1.61797371"
                                 z3="-2.06859319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.32338643"
                                 y3="2.2162568"
                                 z3="0.18190777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.94891228"
                                 y3="0.78866843"
                                 z3="-1.56526917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.30504758"
                                 y3="1.36551777"
                                 z3="0.67070573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.12503412"
                                 y3="0.65503489"
                                 z3="-0.19562208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.20652757"
                                 y3="-2.8714804"
                                 z3="0.15760445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.58200434"
                                 y3="-1.21563985"
                                 z3="-2.3248115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.15774997"
                                 y3="-2.60291612"
                                 z3="-1.43899293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.92542618"
                                 y3="-0.85872788"
                                 z3="-1.56807544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.88341982"
                                 y3="-1.85451675"
                                 z3="-3.00975017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.14835245"
                                 y3="-4.19970502"
                                 z3="-1.97299439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.59648741"
                                 y3="-3.50232195"
                                 z3="-2.43349884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.97577202"
                                 y3="-3.36362348"
                                 z3="-3.5140371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.50920703"
                                 y3="-3.44173028"
                                 z3="1.65394785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.51591182"
                                 y3="-0.94873421"
                                 z3="-1.68433883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.81736841"
                                 y3="1.80329162"
                                 z3="0.63656741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.84140645"
                                 y3="-3.61053162"
                                 z3="2.24711582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.84264743"
                                 y3="-1.06760704"
                                 z3="-1.06869195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.21851862"
                                 y3="1.42554873"
                                 z3="-0.36661907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.67673424"
                                 y3="3.95868635"
                                 z3="-0.24582965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.43193844"
                                 y3="5.70372724"
                                 z3="-1.48676973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.08792511"
                                 y3="5.32049923"
                                 z3="-2.15412615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.60743157"
                                 y3="-2.05926715"
                                 z3="2.9403959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.81521517"
                                 y3="1.72292882"
                                 z3="-3.13703624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.70863693"
                                 y3="2.78275772"
                                 z3="0.87024778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.58066125"
                                 y3="0.23938443"
                                 z3="-2.25131031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.43547761"
                                 y3="1.27210339"
                                 z3="1.74111852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.8949911"
                                 y3="0.0030896"
                                 z3="0.19302578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C26H23F2NO4">
                           <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.27930639999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.462,-3.8024,2.4566;-4.483,-1.9117,2.2607;2.5977,.3065,-.1378;3.8335,-.7564,1.3811;-2.8452,-2.3312,.9074;-1.2623,3.2093,-1.7554;1.734,1.433,2.9504;2.6879,-2.0392,-.3264;3.0917,-2.0361,-1.8117;1.2028,-2.1795,-.0507;4.5953,-1.8237,-1.9582;2.6752,-3.3475,-2.4658;3.1346,-.7935,.4044;.7811,-2.9157,1.0485;.2354,-1.5271,-.8138;2.7597,1.5383,.5439;-.5606,-3.0019,1.3977;-1.1036,-1.5895,-.4739;-1.4989,-2.318,.6405;2.0181,2.5971,-.2339;.6983,2.3655,-.6115;2.6495,3.7905,-.5427;.0108,3.3538,-1.2995;2.1979,1.4494,1.8998;1.949,4.7683,-1.2377;.635,4.5589,-1.6129;-3.2717,-2.4889,2.186;-2.1529,2.3339,-1.1925;-2.957,1.618,-2.0686;-2.3234,2.2163,.1819;-3.9489,.7887,-1.5653;-3.305,1.3655,.6707;-4.125,.655,-.1956;3.2065,-2.8715,.1576;2.582,-1.2156,-2.3248;5.1577,-2.6029,-1.439;4.9254,-.8587,-1.5681;4.8834,-1.8545,-3.0098;3.1484,-4.1997,-1.973;1.5965,-3.5023,-2.4335;2.9758,-3.3636,-3.514;1.5092,-3.4417,1.6539;.5159,-.9487,-1.6843;3.8174,1.8033,.6366;-.8414,-3.6105,2.2471;-1.8426,-1.0676,-1.0687;.2185,1.4255,-.3666;3.6767,3.9587,-.2458;2.4319,5.7037,-1.4868;.0879,5.3205,-2.1541;-2.6074,-2.0593,2.9404;-2.8152,1.7229,-3.137;-1.7086,2.7828,.8702;-4.5807,.2394,-2.2513;-3.4355,1.2721,1.7411;-4.895,.0031,.193;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        y3="-3.802423"
                        z3="2.456623"/>
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                        x3="-4.482985"
                        y3="-1.911674"
                        z3="2.260692"/>
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                        x3="2.597702"
                        y3="0.306524"
                        z3="-0.137837"/>
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                        id="a4"
                        x3="3.83354"
                        y3="-0.756374"
                        z3="1.381084"/>
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                        id="a5"
                        x3="-2.845219"
                        y3="-2.331184"
                        z3="0.907428"/>
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                        id="a6"
                        x3="-1.262342"
                        y3="3.20932"
                        z3="-1.755374"/>
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                        id="a7"
                        x3="1.734014"
                        y3="1.433035"
                        z3="2.950406"/>
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                        id="a8"
                        x3="2.687858"
                        y3="-2.039191"
                        z3="-0.326406"/>
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                        id="a9"
                        x3="3.091696"
                        y3="-2.036062"
                        z3="-1.811685"/>
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                        id="a10"
                        x3="1.202793"
                        y3="-2.179537"
                        z3="-0.050747"/>
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                        id="a11"
                        x3="4.5953"
                        y3="-1.823684"
                        z3="-1.958217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.675166"
                        y3="-3.347458"
                        z3="-2.465758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.134599"
                        y3="-0.793503"
                        z3="0.404353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.781128"
                        y3="-2.915685"
                        z3="1.048491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.235443"
                        y3="-1.527128"
                        z3="-0.813828"/>
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                        id="a16"
                        x3="2.759693"
                        y3="1.53834"
                        z3="0.543852"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.560646"
                        y3="-3.001924"
                        z3="1.397728"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.103631"
                        y3="-1.589547"
                        z3="-0.473902"/>
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                        id="a19"
                        x3="-1.498875"
                        y3="-2.318043"
                        z3="0.640486"/>
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                        id="a20"
                        x3="2.018145"
                        y3="2.597102"
                        z3="-0.233876"/>
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                        id="a21"
                        x3="0.698262"
                        y3="2.36554"
                        z3="-0.611485"/>
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                        id="a22"
                        x3="2.649477"
                        y3="3.790531"
                        z3="-0.542686"/>
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                        id="a23"
                        x3="0.010829"
                        y3="3.353802"
                        z3="-1.299505"/>
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                        id="a24"
                        x3="2.197902"
                        y3="1.449392"
                        z3="1.899756"/>
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                        id="a25"
                        x3="1.948971"
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                        id="a26"
                        x3="0.634997"
                        y3="4.558935"
                        z3="-1.612861"/>
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                        id="a27"
                        x3="-3.271728"
                        y3="-2.488854"
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                        id="a28"
                        x3="-2.152942"
                        y3="2.333915"
                        z3="-1.192479"/>
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                        id="a29"
                        x3="-2.957022"
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                        z3="-2.068593"/>
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                        id="a30"
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                        z3="0.181908"/>
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                        z3="-1.565269"/>
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                        z3="0.670706"/>
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                        id="a33"
                        x3="-4.125034"
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                        z3="-0.195622"/>
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                        x3="3.206528"
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                        x3="2.582004"
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                        id="a36"
                        x3="5.15775"
                        y3="-2.602916"
                        z3="-1.438993"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.925426"
                        y3="-0.858728"
                        z3="-1.568075"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.88342"
                        y3="-1.854517"
                        z3="-3.00975"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.148352"
                        y3="-4.199705"
                        z3="-1.972994"/>
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                        id="a40"
                        x3="1.596487"
                        y3="-3.502322"
                        z3="-2.433499"/>
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                        id="a41"
                        x3="2.975772"
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                        z3="-3.514037"/>
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                        id="a42"
                        x3="1.509207"
                        y3="-3.44173"
                        z3="1.653948"/>
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                        id="a43"
                        x3="0.515912"
                        y3="-0.948734"
                        z3="-1.684339"/>
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                        id="a44"
                        x3="3.817368"
                        y3="1.803292"
                        z3="0.636567"/>
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                        id="a45"
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                        z3="2.247116"/>
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                        x3="0.218519"
                        y3="1.425549"
                        z3="-0.366619"/>
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                        id="a48"
                        x3="3.676734"
                        y3="3.958686"
                        z3="-0.24583"/>
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                        id="a49"
                        x3="2.431938"
                        y3="5.703727"
                        z3="-1.48677"/>
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                        id="a50"
                        x3="0.087925"
                        y3="5.320499"
                        z3="-2.154126"/>
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                        id="a51"
                        x3="-2.607432"
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                        z3="2.940396"/>
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                        id="a52"
                        x3="-2.815215"
                        y3="1.722929"
                        z3="-3.137036"/>
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                        id="a53"
                        x3="-1.708637"
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                        z3="0.870248"/>
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                        x3="-4.580661"
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                        z3="-2.25131"/>
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                        id="a55"
                        x3="-3.435478"
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                        z3="1.741119"/>
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                        id="a56"
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               <bondArray>
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23F2NO4">
                  <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.27930639999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.462,-3.8024,2.4566;-4.483,-1.9117,2.2607;2.5977,.3065,-.1378;3.8335,-.7564,1.3811;-2.8452,-2.3312,.9074;-1.2623,3.2093,-1.7554;1.734,1.433,2.9504;2.6879,-2.0392,-.3264;3.0917,-2.0361,-1.8117;1.2028,-2.1795,-.0507;4.5953,-1.8237,-1.9582;2.6752,-3.3475,-2.4658;3.1346,-.7935,.4044;.7811,-2.9157,1.0485;.2354,-1.5271,-.8138;2.7597,1.5383,.5439;-.5606,-3.0019,1.3977;-1.1036,-1.5895,-.4739;-1.4989,-2.318,.6405;2.0181,2.5971,-.2339;.6983,2.3655,-.6115;2.6495,3.7905,-.5427;.0108,3.3538,-1.2995;2.1979,1.4494,1.8998;1.949,4.7683,-1.2377;.635,4.5589,-1.6129;-3.2717,-2.4889,2.186;-2.1529,2.3339,-1.1925;-2.957,1.618,-2.0686;-2.3234,2.2163,.1819;-3.9489,.7887,-1.5653;-3.305,1.3655,.6707;-4.125,.655,-.1956;3.2065,-2.8715,.1576;2.582,-1.2156,-2.3248;5.1578,-2.6029,-1.439;4.9254,-.8587,-1.5681;4.8834,-1.8545,-3.0097;3.1484,-4.1997,-1.973;1.5965,-3.5023,-2.4335;2.9758,-3.3636,-3.514;1.5092,-3.4417,1.6539;.5159,-.9487,-1.6843;3.8174,1.8033,.6366;-.8414,-3.6105,2.2471;-1.8426,-1.0676,-1.0687;.2185,1.4255,-.3666;3.6767,3.9587,-.2458;2.4319,5.7037,-1.4868;.0879,5.3205,-2.1541;-2.6074,-2.0593,2.9404;-2.8152,1.7229,-3.137;-1.7086,2.7828,.8702;-4.5807,.2394,-2.2513;-3.4355,1.2721,1.7411;-4.895,.0031,.193;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3298</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3029.9550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1711.7511</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! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1560.11884027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3434.37627291</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4994.49511318</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8959.77384849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3965.27873530</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03808351</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3113.76251220</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1553.64367193</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00416773</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">117.999882996477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">117.999882996477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">235.999765992954</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.819658161571</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1345">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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150.1553 150.3981 150.4669 150.6974 150.9718 151.2399 151.4987 151.7404 151.9969 152.2996 152.7438 152.9060 153.1507 153.2009 153.9153 154.3253 154.5548 155.1926 155.2038 155.4929 155.7231 156.2112 156.2759 156.4712 156.9225 157.0158 157.1593 157.5895 157.6696 157.9874 158.1221 158.3779 158.7898 159.0794 159.5979 160.0782 160.2281 160.3966 160.8200 161.0051 161.5345 161.6659 162.0257 162.4691 162.6637 162.7970 163.0757 164.7093 165.2565 166.1170 166.7996 167.1545 167.4983 168.7928 169.3695 170.1970 171.9193 172.4985 172.8135 172.9461 173.4832 174.1788 174.7205 175.6148 177.0700 177.7005 177.7979 179.2664 181.3379 181.7399 185.4359 185.8431 186.4745 186.8986 187.4270 187.6823 187.9246 188.6527 188.9674 189.0069 189.2006 189.2831 189.7018 189.9100 190.9838 191.9681 192.2770 192.3443 193.6826 194.0100 195.0635 195.9302 196.0224 196.8451 198.5230 199.5408 202.5275 203.2646 203.5706 204.0924 204.6137 206.1168 206.3492 206.9236 208.0919 208.1880 228.8492 230.5861 232.8190 234.2979 239.9857 242.8931 245.8679 246.0352 247.9262 248.5708 619.9426 621.4569 622.0996 630.5555 631.0178 631.9864 632.2449 633.9522 634.1438 634.5611 634.7424 635.1189 635.7120 636.4226 636.8994 637.2900 637.5052 638.4591 640.5087 643.0627 644.2748 646.4425 648.7300 657.5150 657.9212 658.3732 878.1152 1199.7654 1210.9885 1213.7993 1215.4821 1557.5480 1559.1824</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="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.209676 -0.202639 -0.266742 -0.409182 -0.281466 -0.320661 -0.087055 0.167570 0.027763 0.014569 -0.295321 -0.293717 0.307436 -0.206364 -0.259851 0.401181 -0.147650 -0.179819 0.215513 -0.002029 -0.231147 -0.206017 0.303651 -0.231124 -0.102283 -0.247782 0.396685 0.310259 -0.256043 -0.205399 -0.104227 -0.130483 -0.205151 0.095801 0.055093 0.094605 0.091185 0.094529 0.090623 0.099997 0.095812 0.140969 0.144827 0.134307 0.145308 0.174470 0.139856 0.144952 0.158569 0.146193 0.125806 0.143356 0.156386 0.155780 0.156449 0.152329</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">9.2097 9.2026 8.2667 8.4092 8.2815 8.3207 7.0871 5.8324 5.9722 5.9854 6.2953 6.2937 5.6926 6.2064 6.2599 5.5988 6.1477 6.1798 5.7845 6.0020 6.2311 6.2060 5.6963 6.2311 6.1023 6.2478 5.6033 5.6897 6.2560 6.2054 6.1042 6.1305 6.2052 0.9042 0.9449 0.9054 0.9088 0.9055 0.9094 0.9000 0.9042 0.8590 0.8552 0.8657 0.8547 0.8255 0.8601 0.8550 0.8414 0.8538 0.8742 0.8566 0.8436 0.8442 0.8436 0.8477</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">9.0000 9.0000 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="56">-0.2097 -0.2026 -0.2667 -0.4092 -0.2815 -0.3207 -0.0871 0.1676 0.0278 0.0146 -0.2953 -0.2937 0.3074 -0.2064 -0.2599 0.4012 -0.1477 -0.1798 0.2155 -0.0020 -0.2311 -0.2060 0.3037 -0.2311 -0.1023 -0.2478 0.3967 0.3103 -0.2560 -0.2054 -0.1042 -0.1305 -0.2052 0.0958 0.0551 0.0946 0.0912 0.0945 0.0906 0.1000 0.0958 0.1410 0.1448 0.1343 0.1453 0.1745 0.1399 0.1450 0.1586 0.1462 0.1258 0.1434 0.1564 0.1558 0.1564 0.1523</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.0545 1.0715 2.1490 2.0931 2.0569 2.1021 3.1090 3.6244 3.8399 3.5543 3.9396 3.9283 4.2422 4.0485 3.9826 3.7549 3.8822 3.9253 3.8921 3.7558 3.9642 3.9533 3.7428 4.0195 3.8978 3.9997 4.2298 3.6414 4.0016 3.9097 3.8549 3.8206 3.8567 1.0290 1.0231 1.0037 1.0093 1.0037 1.0022 1.0020 1.0054 1.0069 1.0085 1.0167 1.0120 0.9900 1.0133 1.0030 0.9895 1.0076 0.9789 1.0094 0.9977 0.9908 0.9933 1.0067</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.0545 1.0715 2.1490 2.0931 2.0569 2.1021 3.1090 3.6244 3.8399 3.5543 3.9396 3.9283 4.2422 4.0485 3.9826 3.7549 3.8822 3.9253 3.8921 3.7558 3.9642 3.9533 3.7428 4.0195 3.8978 3.9997 4.2298 3.6414 4.0016 3.9097 3.8549 3.8206 3.8567 1.0290 1.0231 1.0037 1.0093 1.0037 1.0022 1.0020 1.0054 1.0069 1.0085 1.0167 1.0120 0.9900 1.0133 1.0030 0.9895 1.0076 0.9789 1.0094 0.9977 0.9908 0.9933 1.0067</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">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 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="58">1.0560 1.0840 1.1439 0.9099 1.9650 0.9804 1.0658 0.9936 0.9228 3.0480 0.9356 0.8047 0.9534 1.0067 0.9312 0.9354 1.0003 1.3996 1.2888 0.9927 0.9867 0.9975 0.9875 0.9884 0.9993 1.4512 0.9804 1.4814 1.0065 0.9011 0.9098 0.9709 1.3881 0.9645 1.3751 0.9586 1.3565 1.3838 1.3976 0.9485 1.4171 0.9788 1.3506 1.4533 0.9819 0.9836 0.9782 1.3768 1.3392 1.4197 0.9923 1.4072 0.9841 1.3905 0.9889 1.3702 0.9853 0.9907</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="58">0 26 1 26 2 12 2 15 3 12 4 18 4 26 5 22 5 27 6 23 7 8 7 9 7 12 7 33 8 10 8 11 8 34 9 13 9 14 10 35 10 36 10 37 11 38 11 39 11 40 13 16 13 41 14 17 14 42 15 19 15 23 15 43 16 18 16 44 17 18 17 45 19 20 19 21 20 22 20 46 21 24 21 47 22 25 24 25 24 48 25 49 26 50 27 28 27 29 28 30 28 51 29 31 29 52 30 32 30 53 31 32 31 54 32 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.034574501</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1560.153414771268</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">24.22681 -23.02533 1.20148 -1.56103 1.98492 0.42389 -21.65649 19.60289 -2.05359</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.41671</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.14279</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
