<?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="-3.709308"
                        y3="-3.910721"
                        z3="0.590153"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.841335"
                        y3="-2.234835"
                        z3="-0.166525"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.710474"
                        y3="0.522205"
                        z3="0.969497"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.02629"
                        y3="0.047563"
                        z3="-0.767995"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.734096"
                        y3="-2.321007"
                        z3="-0.629439"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.59077"
                        y3="2.173619"
                        z3="-1.301555"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.349595"
                        y3="3.147075"
                        z3="2.954009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.825553"
                        y3="-1.740404"
                        z3="0.362801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.67045"
                        y3="-2.792328"
                        z3="-0.388674"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.334445"
                        y3="-1.858383"
                        z3="0.129616"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.485143"
                        y3="-4.161844"
                        z3="0.255877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.399851"
                        y3="-2.882319"
                        z3="-1.885933"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.274757"
                        y3="-0.323561"
                        z3="0.091157"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.721158"
                        y3="-1.32468"
                        z3="-1.004202"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.537335"
                        y3="-2.542611"
                        z3="1.037506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.878425"
                        y3="1.910804"
                        z3="0.715214"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.637359"
                        y3="-1.472063"
                        z3="-1.220646"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.82399"
                        y3="-2.7225"
                        z3="0.826962"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.407755"
                        y3="-2.18176"
                        z3="-0.3088"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.945569"
                        y3="2.386509"
                        z3="-0.372771"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.598855"
                        y3="2.051527"
                        z3="-0.293879"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.433283"
                        y3="3.131968"
                        z3="-1.434608"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.266785"
                        y3="2.493573"
                        z3="-1.282886"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.575696"
                        y3="2.581941"
                        z3="1.980233"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.556006"
                        y3="3.556824"
                        z3="-2.423217"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.208405"
                        y3="3.247462"
                        z3="-2.350282"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.646415"
                        y3="-2.579105"
                        z3="0.342197"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.315028"
                        y3="2.051421"
                        z3="-0.146702"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.340455"
                        y3="1.115339"
                        z3="-0.156941"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.101127"
                        y3="2.855438"
                        z3="0.967159"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.15322"
                        y3="0.981317"
                        z3="0.959625"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.909652"
                        y3="2.69463"
                        z3="2.083317"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.935264"
                        y3="1.759226"
                        z3="2.088362"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.998251"
                        y3="-1.899345"
                        z3="1.433607"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.717361"
                        y3="-2.504392"
                        z3="-0.248361"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.72713"
                        y3="-4.145919"
                        z3="1.320361"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.138265"
                        y3="-4.897013"
                        z3="-0.217123"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.460257"
                        y3="-4.524586"
                        z3="0.151027"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.113053"
                        y3="-3.568614"
                        z3="-2.346498"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.401264"
                        y3="-3.271418"
                        z3="-2.09319"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.499483"
                        y3="-1.925221"
                        z3="-2.397056"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.299998"
                        y3="-0.779271"
                        z3="-1.739811"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.981094"
                        y3="-2.961462"
                        z3="1.93226"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.915823"
                        y3="2.149822"
                        z3="0.460656"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.097976"
                        y3="-1.04521"
                        z3="-2.102666"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.389404"
                        y3="-3.293345"
                        z3="1.551156"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.232301"
                        y3="1.454682"
                        z3="0.532489"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.48565"
                        y3="3.379313"
                        z3="-1.490667"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.924493"
                        y3="4.138242"
                        z3="-3.258091"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.47689"
                        y3="3.582462"
                        z3="-3.118948"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.468661"
                        y3="-2.049388"
                        z3="1.281208"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.508624"
                        y3="0.511495"
                        z3="-1.039989"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.317325"
                        y3="3.602548"
                        z3="0.976274"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.9604"
                        y3="0.260688"
                        z3="0.94557"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.735977"
                        y3="3.316095"
                        z3="2.952551"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.564953"
                        y3="1.643678"
                        z3="2.960686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a33" 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:-3.7093,-3.9107,.5902;-4.8413,-2.2348,-.1665;2.7105,.5222,.9695;4.0263,.0476,-.768;-2.7341,-2.321,-.6294;-1.5908,2.1736,-1.3016;2.3496,3.1471,2.954;2.8256,-1.7404,.3628;3.6705,-2.7923,-.3887;1.3344,-1.8584,.1296;3.4851,-4.1618,.2559;3.3999,-2.8823,-1.8859;3.2748,-.3236,.0912;.7212,-1.3247,-1.0042;.5373,-2.5426,1.0375;2.8784,1.9108,.7152;-.6374,-1.4721,-1.2206;-.824,-2.7225,.827;-1.4078,-2.1818,-.3088;1.9456,2.3865,-.3728;.5989,2.0515,-.2939;2.4333,3.132,-1.4346;-.2668,2.4936,-1.2829;2.5757,2.5819,1.9802;1.556,3.5568,-2.4232;.2084,3.2475,-2.3503;-3.6464,-2.5791,.3422;-2.315,2.0514,-.1467;-3.3405,1.1153,-.1569;-2.1011,2.8554,.9672;-4.1532,.9813,.9596;-2.9097,2.6946,2.0833;-3.9353,1.7592,2.0884;2.9983,-1.8993,1.4336;4.7174,-2.5044,-.2484;3.7271,-4.1459,1.3204;4.1383,-4.897,-.2171;2.4603,-4.5246,.151;4.1131,-3.5686,-2.3465;2.4013,-3.2714,-2.0932;3.4995,-1.9252,-2.3971;1.3,-.7793,-1.7398;.9811,-2.9615,1.9323;3.9158,2.1498,.4607;-1.098,-1.0452,-2.1027;-1.3894,-3.2933,1.5512;.2323,1.4547,.5325;3.4857,3.3793,-1.4907;1.9245,4.1382,-3.2581;-.4769,3.5825,-3.1189;-3.4687,-2.0494,1.2812;-3.5086,.5115,-1.04;-1.3173,3.6025,.9763;-4.9604,.2607,.9456;-2.736,3.3161,2.9526;-4.565,1.6437,2.9607;</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">3458.0476052041 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">5.303e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.660 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">0.671 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.351 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="-3.70930828"
                                 y3="-3.91072077"
                                 z3="0.59015252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.84133463"
                                 y3="-2.23483475"
                                 z3="-0.16652503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.71047445"
                                 y3="0.52220488"
                                 z3="0.96949695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.02629041"
                                 y3="0.04756271"
                                 z3="-0.76799546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.7340956"
                                 y3="-2.32100675"
                                 z3="-0.62943912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.59077032"
                                 y3="2.17361947"
                                 z3="-1.30155474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.34959495"
                                 y3="3.14707508"
                                 z3="2.95400923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.82555269"
                                 y3="-1.74040391"
                                 z3="0.3628015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.67045041"
                                 y3="-2.79232799"
                                 z3="-0.38867373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.33444507"
                                 y3="-1.85838261"
                                 z3="0.12961611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.48514274"
                                 y3="-4.16184446"
                                 z3="0.25587742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.39985085"
                                 y3="-2.88231868"
                                 z3="-1.88593259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.2747573"
                                 y3="-0.32356054"
                                 z3="0.09115736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7211581"
                                 y3="-1.32467956"
                                 z3="-1.00420174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.53733486"
                                 y3="-2.5426108"
                                 z3="1.03750612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.87842501"
                                 y3="1.91080374"
                                 z3="0.71521405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.63735908"
                                 y3="-1.47206297"
                                 z3="-1.22064578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.82399002"
                                 y3="-2.72249969"
                                 z3="0.82696234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.40775531"
                                 y3="-2.18176021"
                                 z3="-0.30880011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.94556906"
                                 y3="2.38650909"
                                 z3="-0.37277074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.59885521"
                                 y3="2.05152671"
                                 z3="-0.29387934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.43328265"
                                 y3="3.13196785"
                                 z3="-1.43460794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.26678488"
                                 y3="2.49357298"
                                 z3="-1.28288581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.57569558"
                                 y3="2.58194135"
                                 z3="1.98023337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.5560055"
                                 y3="3.556824"
                                 z3="-2.42321717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.20840522"
                                 y3="3.24746178"
                                 z3="-2.35028231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.64641545"
                                 y3="-2.57910519"
                                 z3="0.34219724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.31502819"
                                 y3="2.05142074"
                                 z3="-0.14670164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.34045516"
                                 y3="1.11533851"
                                 z3="-0.15694096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.10112672"
                                 y3="2.85543765"
                                 z3="0.967159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.1532202"
                                 y3="0.98131672"
                                 z3="0.95962531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.90965211"
                                 y3="2.6946301"
                                 z3="2.08331695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.93526428"
                                 y3="1.75922638"
                                 z3="2.08836197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.99825105"
                                 y3="-1.89934468"
                                 z3="1.43360658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.71736126"
                                 y3="-2.50439164"
                                 z3="-0.24836054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.72712993"
                                 y3="-4.14591874"
                                 z3="1.32036108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.13826535"
                                 y3="-4.89701329"
                                 z3="-0.21712304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.4602566"
                                 y3="-4.52458637"
                                 z3="0.15102708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.11305305"
                                 y3="-3.5686138"
                                 z3="-2.34649765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.40126362"
                                 y3="-3.27141764"
                                 z3="-2.09318967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.49948323"
                                 y3="-1.92522113"
                                 z3="-2.39705585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.29999754"
                                 y3="-0.7792713"
                                 z3="-1.73981058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.98109385"
                                 y3="-2.96146167"
                                 z3="1.93226041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.91582311"
                                 y3="2.14982206"
                                 z3="0.46065649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.09797609"
                                 y3="-1.04521049"
                                 z3="-2.1026657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.38940437"
                                 y3="-3.29334512"
                                 z3="1.55115618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.23230053"
                                 y3="1.4546821"
                                 z3="0.53248935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.48564994"
                                 y3="3.37931331"
                                 z3="-1.49066677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.92449341"
                                 y3="4.13824235"
                                 z3="-3.25809145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.47688977"
                                 y3="3.58246154"
                                 z3="-3.11894845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.46866082"
                                 y3="-2.04938802"
                                 z3="1.28120831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.50862391"
                                 y3="0.51149491"
                                 z3="-1.03998917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.31732535"
                                 y3="3.60254829"
                                 z3="0.97627364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.96039992"
                                 y3="0.26068777"
                                 z3="0.94556998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.73597739"
                                 y3="3.31609482"
                                 z3="2.9525508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.56495267"
                                 y3="1.6436778"
                                 z3="2.96068585">
                              <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 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" 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 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" 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 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a33" 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:-3.7093,-3.9107,.5902;-4.8413,-2.2348,-.1665;2.7105,.5222,.9695;4.0263,.0476,-.768;-2.7341,-2.321,-.6294;-1.5908,2.1736,-1.3016;2.3496,3.1471,2.954;2.8256,-1.7404,.3628;3.6705,-2.7923,-.3887;1.3344,-1.8584,.1296;3.4851,-4.1618,.2559;3.3999,-2.8823,-1.8859;3.2748,-.3236,.0912;.7212,-1.3247,-1.0042;.5373,-2.5426,1.0375;2.8784,1.9108,.7152;-.6374,-1.4721,-1.2206;-.824,-2.7225,.827;-1.4078,-2.1818,-.3088;1.9456,2.3865,-.3728;.5989,2.0515,-.2939;2.4333,3.132,-1.4346;-.2668,2.4936,-1.2829;2.5757,2.5819,1.9802;1.556,3.5568,-2.4232;.2084,3.2475,-2.3503;-3.6464,-2.5791,.3422;-2.315,2.0514,-.1467;-3.3405,1.1153,-.1569;-2.1011,2.8554,.9672;-4.1532,.9813,.9596;-2.9097,2.6946,2.0833;-3.9353,1.7592,2.0884;2.9983,-1.8993,1.4336;4.7174,-2.5044,-.2484;3.7271,-4.1459,1.3204;4.1383,-4.897,-.2171;2.4603,-4.5246,.151;4.1131,-3.5686,-2.3465;2.4013,-3.2714,-2.0932;3.4995,-1.9252,-2.3971;1.3,-.7793,-1.7398;.9811,-2.9615,1.9323;3.9158,2.1498,.4607;-1.098,-1.0452,-2.1027;-1.3894,-3.2933,1.5512;.2323,1.4547,.5325;3.4856,3.3793,-1.4907;1.9245,4.1382,-3.2581;-.4769,3.5825,-3.1189;-3.4687,-2.0494,1.2812;-3.5086,.5115,-1.04;-1.3173,3.6025,.9763;-4.9604,.2607,.9456;-2.736,3.3161,2.9526;-4.565,1.6437,2.9607;</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="-2.234835"
                        z3="-0.166525"/>
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                        x3="2.710474"
                        y3="0.522205"
                        z3="0.969497"/>
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                        x3="4.02629"
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                        z3="-0.767995"/>
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                        id="a5"
                        x3="-2.734096"
                        y3="-2.321007"
                        z3="-0.629439"/>
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                        id="a6"
                        x3="-1.59077"
                        y3="2.173619"
                        z3="-1.301555"/>
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                        id="a7"
                        x3="2.349595"
                        y3="3.147075"
                        z3="2.954009"/>
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                        id="a8"
                        x3="2.825553"
                        y3="-1.740404"
                        z3="0.362801"/>
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                        id="a9"
                        x3="3.67045"
                        y3="-2.792328"
                        z3="-0.388674"/>
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                        id="a10"
                        x3="1.334445"
                        y3="-1.858383"
                        z3="0.129616"/>
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                        id="a11"
                        x3="3.485143"
                        y3="-4.161844"
                        z3="0.255877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.399851"
                        y3="-2.882319"
                        z3="-1.885933"/>
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                        id="a13"
                        x3="3.274757"
                        y3="-0.323561"
                        z3="0.091157"/>
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                        id="a14"
                        x3="0.721158"
                        y3="-1.32468"
                        z3="-1.004202"/>
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                        id="a15"
                        x3="0.537335"
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                        z3="1.037506"/>
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                        id="a16"
                        x3="2.878425"
                        y3="1.910804"
                        z3="0.715214"/>
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                        id="a17"
                        x3="-0.637359"
                        y3="-1.472063"
                        z3="-1.220646"/>
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                        id="a18"
                        x3="-0.82399"
                        y3="-2.7225"
                        z3="0.826962"/>
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                        id="a19"
                        x3="-1.407755"
                        y3="-2.18176"
                        z3="-0.3088"/>
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                        id="a20"
                        x3="1.945569"
                        y3="2.386509"
                        z3="-0.372771"/>
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                        id="a21"
                        x3="0.598855"
                        y3="2.051527"
                        z3="-0.293879"/>
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                        id="a22"
                        x3="2.433283"
                        y3="3.131968"
                        z3="-1.434608"/>
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                        id="a23"
                        x3="-0.266785"
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                        z3="-1.282886"/>
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                        id="a24"
                        x3="2.575696"
                        y3="2.581941"
                        z3="1.980233"/>
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                        y3="3.247462"
                        z3="-2.350282"/>
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                        y3="-2.579105"
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                        x3="-2.315028"
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                        z3="-0.146702"/>
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                        id="a29"
                        x3="-3.340455"
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                        z3="-0.156941"/>
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                        z3="0.967159"/>
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                        x3="-3.935264"
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                        z3="2.088362"/>
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                        y3="-1.899345"
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                        x3="3.72713"
                        y3="-4.145919"
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                        id="a37"
                        x3="4.138265"
                        y3="-4.897013"
                        z3="-0.217123"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.460257"
                        y3="-4.524586"
                        z3="0.151027"/>
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                        id="a39"
                        x3="4.113053"
                        y3="-3.568614"
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                        id="a40"
                        x3="2.401264"
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                        id="a41"
                        x3="3.499483"
                        y3="-1.925221"
                        z3="-2.397056"/>
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                        x3="1.299998"
                        y3="-0.779271"
                        z3="-1.739811"/>
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                        id="a43"
                        x3="0.981094"
                        y3="-2.961462"
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                        z3="0.532489"/>
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                        id="a48"
                        x3="3.48565"
                        y3="3.379313"
                        z3="-1.490667"/>
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                        id="a49"
                        x3="1.924493"
                        y3="4.138242"
                        z3="-3.258091"/>
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                        id="a50"
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                        id="a51"
                        x3="-3.468661"
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                        id="a52"
                        x3="-3.508624"
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                        z3="-1.039989"/>
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                        id="a53"
                        x3="-1.317325"
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                        z3="0.94557"/>
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a33" 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:-3.7093,-3.9107,.5902;-4.8413,-2.2348,-.1665;2.7105,.5222,.9695;4.0263,.0476,-.768;-2.7341,-2.321,-.6294;-1.5908,2.1736,-1.3016;2.3496,3.1471,2.954;2.8256,-1.7404,.3628;3.6705,-2.7923,-.3887;1.3344,-1.8584,.1296;3.4851,-4.1618,.2559;3.3999,-2.8823,-1.8859;3.2748,-.3236,.0912;.7212,-1.3247,-1.0042;.5373,-2.5426,1.0375;2.8784,1.9108,.7152;-.6374,-1.4721,-1.2206;-.824,-2.7225,.827;-1.4078,-2.1818,-.3088;1.9456,2.3865,-.3728;.5989,2.0515,-.2939;2.4333,3.132,-1.4346;-.2668,2.4936,-1.2829;2.5757,2.5819,1.9802;1.556,3.5568,-2.4232;.2084,3.2475,-2.3503;-3.6464,-2.5791,.3422;-2.315,2.0514,-.1467;-3.3405,1.1153,-.1569;-2.1011,2.8554,.9672;-4.1532,.9813,.9596;-2.9097,2.6946,2.0833;-3.9353,1.7592,2.0884;2.9983,-1.8993,1.4336;4.7174,-2.5044,-.2484;3.7271,-4.1459,1.3204;4.1383,-4.897,-.2171;2.4603,-4.5246,.151;4.1131,-3.5686,-2.3465;2.4013,-3.2714,-2.0932;3.4995,-1.9252,-2.3971;1.3,-.7793,-1.7398;.9811,-2.9615,1.9323;3.9158,2.1498,.4607;-1.098,-1.0452,-2.1027;-1.3894,-3.2933,1.5512;.2323,1.4547,.5325;3.4857,3.3793,-1.4907;1.9245,4.1382,-3.2581;-.4769,3.5825,-3.1189;-3.4687,-2.0494,1.2812;-3.5086,.5115,-1.04;-1.3173,3.6025,.9763;-4.9604,.2607,.9456;-2.736,3.3161,2.9526;-4.565,1.6437,2.9607;</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">3294</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3029.1379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1706.3792</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1560.11846192</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3458.04760520</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5018.16606712</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9006.93581238</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3988.76974526</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03556180</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3113.74427052</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1553.62580860</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00417903</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">117.999756920732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">117.999756920732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">235.999513841465</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.816711950688</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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149.8275 150.0615 150.3857 150.5713 150.8447 151.0808 151.3341 151.6305 152.0249 152.4623 152.5342 152.7060 152.9272 153.2705 153.4646 153.9052 154.6031 154.8438 155.1898 155.4503 155.7558 156.1449 156.2500 156.3373 156.4759 156.9538 157.2053 157.3192 157.3799 157.6243 158.0003 158.1911 158.4000 159.0507 159.2376 159.7221 160.2294 160.4468 160.8461 160.9741 160.9875 161.6732 161.7168 162.5027 162.7976 163.1837 163.2373 164.3709 164.8136 164.9981 166.8182 166.9062 167.3769 168.3913 169.2788 170.1769 171.4872 172.0995 172.9066 172.9624 174.0073 174.4439 174.8908 175.6308 177.9722 178.0567 178.4233 179.1589 180.9879 181.9658 185.9833 186.1266 186.3968 186.5862 186.9670 187.7488 188.1142 188.8227 188.9541 188.9849 189.2675 189.4939 189.6613 189.7030 190.9971 191.2469 192.1345 192.5161 193.3907 193.6889 195.2309 196.0314 196.2267 196.8679 198.2705 199.7022 202.8300 203.1776 203.7106 204.0653 204.6160 204.8491 206.4930 207.1956 207.5899 208.2371 228.8775 230.5611 232.8131 234.4293 240.0114 242.9136 245.8797 246.0932 247.8282 248.5779 618.9664 621.5399 623.0742 630.7786 631.0473 631.9138 632.6687 633.9069 634.2259 634.6084 634.8691 635.2651 635.7799 636.4184 636.9036 636.9986 637.3069 637.9689 639.2758 641.2196 643.3975 646.9544 649.7291 657.4361 657.9564 658.3233 876.5650 1201.6445 1211.7086 1213.8161 1216.7506 1557.9000 1560.1840</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">-0.210193 -0.199576 -0.280985 -0.412440 -0.275604 -0.326491 -0.086823 0.123553 0.080714 0.048327 -0.327301 -0.316202 0.336251 -0.254204 -0.245996 0.414358 -0.190616 -0.122988 0.229303 0.056869 -0.271685 -0.199713 0.301085 -0.234695 -0.105962 -0.254237 0.379066 0.338974 -0.273282 -0.221934 -0.124427 -0.136055 -0.191979 0.099571 0.048718 0.097069 0.101218 0.089235 0.105304 0.084624 0.097366 0.146837 0.145632 0.141301 0.147547 0.142816 0.150380 0.145904 0.159251 0.147410 0.129236 0.142789 0.155235 0.160535 0.159390 0.157516</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">9.2102 9.1996 8.2810 8.4124 8.2756 8.3265 7.0868 5.8764 5.9193 5.9517 6.3273 6.3162 5.6637 6.2542 6.2460 5.5856 6.1906 6.1230 5.7707 5.9431 6.2717 6.1997 5.6989 6.2347 6.1060 6.2542 5.6209 5.6610 6.2733 6.2219 6.1244 6.1361 6.1920 0.9004 0.9513 0.9029 0.8988 0.9108 0.8947 0.9154 0.9026 0.8532 0.8544 0.8587 0.8525 0.8572 0.8496 0.8541 0.8407 0.8526 0.8708 0.8572 0.8448 0.8395 0.8406 0.8425</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">-0.2102 -0.1996 -0.2810 -0.4124 -0.2756 -0.3265 -0.0868 0.1236 0.0807 0.0483 -0.3273 -0.3162 0.3363 -0.2542 -0.2460 0.4144 -0.1906 -0.1230 0.2293 0.0569 -0.2717 -0.1997 0.3011 -0.2347 -0.1060 -0.2542 0.3791 0.3390 -0.2733 -0.2219 -0.1244 -0.1361 -0.1920 0.0996 0.0487 0.0971 0.1012 0.0892 0.1053 0.0846 0.0974 0.1468 0.1456 0.1413 0.1475 0.1428 0.1504 0.1459 0.1593 0.1474 0.1292 0.1428 0.1552 0.1605 0.1594 0.1575</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.0577 1.0701 2.1317 2.0847 2.0497 2.0704 3.1115 3.7327 3.8286 3.4681 3.9423 3.9349 4.2612 3.9242 4.0382 3.7401 3.9368 3.8854 3.8316 3.5603 3.9521 3.9771 3.6739 4.0877 3.8915 4.0436 4.2453 3.6588 3.9544 3.9207 3.8348 3.8949 3.9393 1.0324 1.0223 1.0021 1.0049 0.9997 1.0049 0.9973 1.0159 1.0011 1.0006 1.0180 1.0069 1.0134 1.0074 1.0030 0.9889 1.0059 0.9741 1.0214 0.9984 0.9962 0.9897 0.9913</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.0577 1.0701 2.1317 2.0847 2.0497 2.0704 3.1115 3.7327 3.8286 3.4681 3.9423 3.9349 4.2612 3.9242 4.0382 3.7401 3.9368 3.8854 3.8316 3.5603 3.9521 3.9771 3.6739 4.0877 3.8915 4.0436 4.2453 3.6588 3.9544 3.9207 3.8348 3.8949 3.9393 1.0324 1.0223 1.0021 1.0049 0.9997 1.0049 0.9973 1.0159 1.0011 1.0006 1.0180 1.0069 1.0134 1.0074 1.0030 0.9889 1.0059 0.9741 1.0214 0.9984 0.9962 0.9897 0.9913</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">1.0568 1.0841 1.1782 0.8437 1.9437 0.9631 1.0663 0.9441 0.9451 3.0538 0.9151 0.8300 0.9954 1.0098 0.9128 0.9275 1.0206 1.2546 1.3574 0.9960 0.9974 0.9877 0.9939 0.9762 1.0021 1.4673 1.0105 1.4637 0.9897 0.8776 0.9442 0.9822 1.3620 0.9931 1.3813 0.9601 1.3172 1.3850 1.3568 0.9726 1.4229 0.9815 1.3889 1.4442 0.9813 0.9828 0.9825 1.3641 1.3477 1.4029 0.9792 1.4202 0.9737 1.4087 0.9785 1.4246 0.9769 0.9831</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">-0.035645892</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1560.154107811627</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">23.48558 -22.69532 0.79026 -6.14296 5.75001 -0.39295 -3.78053 3.74360 -0.03694</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.88334</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.24527</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
