<?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="-3.403698"
                        y3="-1.251304"
                        z3="1.981838"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-3.614384"
                        y3="-2.909619"
                        z3="3.348989"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.092987"
                        y3="0.567459"
                        z3="-0.039238"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.002819"
                        y3="0.480476"
                        z3="-1.991313"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.634169"
                        y3="-2.440101"
                        z3="2.642978"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.262793"
                        y3="2.58302"
                        z3="-0.0017"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.302175"
                        y3="2.96057"
                        z3="1.875057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.697761"
                        y3="-1.575852"
                        z3="-0.916996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.737796"
                        y3="-2.347535"
                        z3="-2.240764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.519531"
                        y3="-1.909481"
                        z3="-0.018775"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.967358"
                        y3="-1.957428"
                        z3="-3.054285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.744954"
                        y3="-3.846434"
                        z3="-1.967084"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.57394"
                        y3="-0.082204"
                        z3="-1.094419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.717674"
                        y3="-2.311444"
                        z3="1.298075"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.213488"
                        y3="-1.729945"
                        z3="-0.461025"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.59979"
                        y3="1.884756"
                        z3="0.211449"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.64681"
                        y3="-2.514405"
                        z3="2.151727"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.872233"
                        y3="-1.914069"
                        z3="0.382827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.646316"
                        y3="-2.293894"
                        z3="1.699038"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.218372"
                        y3="1.793209"
                        z3="0.813536"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.126679"
                        y3="2.266035"
                        z3="0.100989"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.043693"
                        y3="1.156915"
                        z3="2.03907"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.148792"
                        y3="2.090462"
                        z3="0.624829"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.56026"
                        y3="2.477765"
                        z3="1.141079"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.232798"
                        y3="1.000356"
                        z3="2.550361"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.335701"
                        y3="1.456309"
                        z3="1.842227"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.942101"
                        y3="-2.493767"
                        z3="2.266401"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.446349"
                        y3="2.399888"
                        z3="-1.348389"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.17446"
                        y3="3.380225"
                        z3="-2.009219"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.993718"
                        y3="1.274475"
                        z3="-2.025881"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.454003"
                        y3="3.230662"
                        z3="-3.35922"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.273491"
                        y3="1.144765"
                        z3="-3.379751"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.001238"
                        y3="2.116344"
                        z3="-4.052959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.617738"
                        y3="-1.786923"
                        z3="-0.363276"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.841541"
                        y3="-2.106334"
                        z3="-2.820292"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.884196"
                        y3="-2.178698"
                        z3="-2.503124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.983278"
                        y3="-0.898495"
                        z3="-3.314372"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.002287"
                        y3="-2.5191"
                        z3="-3.988561"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.820388"
                        y3="-4.403867"
                        z3="-2.901496"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.598414"
                        y3="-4.127694"
                        z3="-1.345591"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.839069"
                        y3="-4.178726"
                        z3="-1.45967"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.723336"
                        y3="-2.459839"
                        z3="1.671139"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.018742"
                        y3="-1.418277"
                        z3="-1.479898"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.596418"
                        y3="2.497119"
                        z3="-0.694889"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.816236"
                        y3="-2.818259"
                        z3="3.176768"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.863219"
                        y3="-1.725778"
                        z3="-0.007206"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.272022"
                        y3="2.766213"
                        z3="-0.848767"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.895779"
                        y3="0.784563"
                        z3="2.594228"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.376071"
                        y3="0.505237"
                        z3="3.501231"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.33453"
                        y3="1.332982"
                        z3="2.239036"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.14349"
                        y3="-3.152551"
                        z3="1.419062"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.524988"
                        y3="4.249246"
                        z3="-1.466935"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.434771"
                        y3="0.499917"
                        z3="-1.515766"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.024076"
                        y3="3.995962"
                        z3="-3.869311"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.92084"
                        y3="0.268371"
                        z3="-3.907615"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.216356"
                        y3="2.004513"
                        z3="-5.107097"/>
               </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 a28" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 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 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23F2NO4">
                  <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.27930639999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.4037,-1.2513,1.9818;-3.6144,-2.9096,3.349;3.093,.5675,-.0392;2.0028,.4805,-1.9913;-1.6342,-2.4401,2.643;-2.2628,2.583,-.0017;4.3022,2.9606,1.8751;2.6978,-1.5759,-.917;2.7378,-2.3475,-2.2408;1.5195,-1.9095,-.0188;3.9674,-1.9574,-3.0543;2.745,-3.8464,-1.9671;2.5739,-.0822,-1.0944;1.7177,-2.3114,1.2981;.2135,-1.7299,-.461;2.5998,1.8848,.2114;.6468,-2.5144,2.1517;-.8722,-1.9141,.3828;-.6463,-2.2939,1.699;1.2184,1.7932,.8135;.1267,2.266,.101;1.0437,1.1569,2.0391;-1.1488,2.0905,.6248;3.5603,2.4778,1.1411;-.2328,1.0004,2.5504;-1.3357,1.4563,1.8422;-2.9421,-2.4938,2.2664;-2.4463,2.3999,-1.3484;-3.1745,3.3802,-2.0092;-1.9937,1.2745,-2.0259;-3.454,3.2307,-3.3592;-2.2735,1.1448,-3.3798;-3.0012,2.1163,-4.053;3.6177,-1.7869,-.3633;1.8415,-2.1063,-2.8203;4.8842,-2.1787,-2.5031;3.9833,-.8985,-3.3144;4.0023,-2.5191,-3.9886;2.8204,-4.4039,-2.9015;3.5984,-4.1277,-1.3456;1.8391,-4.1787,-1.4597;2.7233,-2.4598,1.6711;.0187,-1.4183,-1.4799;2.5964,2.4971,-.6949;.8162,-2.8183,3.1768;-1.8632,-1.7258,-.0072;.272,2.7662,-.8488;1.8958,.7846,2.5942;-.3761,.5052,3.5012;-2.3345,1.333,2.239;-3.1435,-3.1526,1.4191;-3.525,4.2492,-1.4669;-1.4348,.4999,-1.5158;-4.0241,3.996,-3.8693;-1.9208,.2684,-3.9076;-3.2164,2.0045,-5.1071;</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">3480.9422465259 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">4.802e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.632 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">0.512 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.154 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="-3.40369804"
                                 y3="-1.25130426"
                                 z3="1.98183839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.61438411"
                                 y3="-2.90961894"
                                 z3="3.34898886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.09298717"
                                 y3="0.56745876"
                                 z3="-0.03923835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.00281907"
                                 y3="0.48047582"
                                 z3="-1.99131282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.63416921"
                                 y3="-2.44010053"
                                 z3="2.64297778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.26279262"
                                 y3="2.58302028"
                                 z3="-0.00170043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.30217477"
                                 y3="2.96056982"
                                 z3="1.87505705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.69776096"
                                 y3="-1.57585188"
                                 z3="-0.91699618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.73779618"
                                 y3="-2.34753457"
                                 z3="-2.24076389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.51953071"
                                 y3="-1.90948068"
                                 z3="-0.01877549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.96735763"
                                 y3="-1.95742809"
                                 z3="-3.05428504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.74495389"
                                 y3="-3.8464343"
                                 z3="-1.96708403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.57393966"
                                 y3="-0.08220412"
                                 z3="-1.09441918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.71767392"
                                 y3="-2.31144422"
                                 z3="1.29807516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.21348761"
                                 y3="-1.72994514"
                                 z3="-0.46102533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.59978972"
                                 y3="1.88475614"
                                 z3="0.21144858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.64680984"
                                 y3="-2.51440498"
                                 z3="2.15172745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.8722333"
                                 y3="-1.91406884"
                                 z3="0.38282731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.64631615"
                                 y3="-2.29389431"
                                 z3="1.69903831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.21837234"
                                 y3="1.79320917"
                                 z3="0.8135359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.12667922"
                                 y3="2.26603524"
                                 z3="0.10098855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.04369315"
                                 y3="1.15691472"
                                 z3="2.03907034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.1487922"
                                 y3="2.09046221"
                                 z3="0.62482909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.56026037"
                                 y3="2.47776539"
                                 z3="1.14107852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.23279776"
                                 y3="1.00035641"
                                 z3="2.55036068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.33570119"
                                 y3="1.45630911"
                                 z3="1.84222673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.942101"
                                 y3="-2.49376722"
                                 z3="2.26640137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.44634855"
                                 y3="2.39988761"
                                 z3="-1.348389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.17445953"
                                 y3="3.38022533"
                                 z3="-2.00921928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.99371763"
                                 y3="1.27447459"
                                 z3="-2.02588074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.45400347"
                                 y3="3.23066167"
                                 z3="-3.35922012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.27349065"
                                 y3="1.14476477"
                                 z3="-3.37975081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.00123815"
                                 y3="2.11634448"
                                 z3="-4.05295879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.61773816"
                                 y3="-1.78692337"
                                 z3="-0.36327644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.84154127"
                                 y3="-2.1063337"
                                 z3="-2.82029221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.88419626"
                                 y3="-2.17869794"
                                 z3="-2.50312373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.98327804"
                                 y3="-0.89849475"
                                 z3="-3.31437186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.0022869"
                                 y3="-2.51910042"
                                 z3="-3.98856111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.82038752"
                                 y3="-4.4038674"
                                 z3="-2.90149607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.59841431"
                                 y3="-4.12769376"
                                 z3="-1.34559148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.83906889"
                                 y3="-4.17872585"
                                 z3="-1.45967013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.72333597"
                                 y3="-2.45983877"
                                 z3="1.67113933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.01874204"
                                 y3="-1.41827729"
                                 z3="-1.47989771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.59641751"
                                 y3="2.49711909"
                                 z3="-0.69488926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.81623588"
                                 y3="-2.81825888"
                                 z3="3.17676773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.86321925"
                                 y3="-1.72577841"
                                 z3="-0.00720646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.27202199"
                                 y3="2.76621294"
                                 z3="-0.84876708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.89577884"
                                 y3="0.7845625"
                                 z3="2.59422806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.37607083"
                                 y3="0.50523654"
                                 z3="3.50123135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.33453006"
                                 y3="1.33298199"
                                 z3="2.23903633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.14348989"
                                 y3="-3.15255054"
                                 z3="1.41906167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.52498829"
                                 y3="4.2492464"
                                 z3="-1.46693536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.43477074"
                                 y3="0.49991742"
                                 z3="-1.51576555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.0240757"
                                 y3="3.99596192"
                                 z3="-3.86931057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.92083961"
                                 y3="0.26837112"
                                 z3="-3.90761473">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.21635632"
                                 y3="2.00451279"
                                 z3="-5.10709744">
                              <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 a28" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 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 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C26H23F2NO4">
                           <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.27930639999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.4037,-1.2513,1.9818;-3.6144,-2.9096,3.349;3.093,.5675,-.0392;2.0028,.4805,-1.9913;-1.6342,-2.4401,2.643;-2.2628,2.583,-.0017;4.3022,2.9606,1.8751;2.6978,-1.5759,-.917;2.7378,-2.3475,-2.2408;1.5195,-1.9095,-.0188;3.9674,-1.9574,-3.0543;2.745,-3.8464,-1.9671;2.5739,-.0822,-1.0944;1.7177,-2.3114,1.2981;.2135,-1.7299,-.461;2.5998,1.8848,.2114;.6468,-2.5144,2.1517;-.8722,-1.9141,.3828;-.6463,-2.2939,1.699;1.2184,1.7932,.8135;.1267,2.266,.101;1.0437,1.1569,2.0391;-1.1488,2.0905,.6248;3.5603,2.4778,1.1411;-.2328,1.0004,2.5504;-1.3357,1.4563,1.8422;-2.9421,-2.4938,2.2664;-2.4463,2.3999,-1.3484;-3.1745,3.3802,-2.0092;-1.9937,1.2745,-2.0259;-3.454,3.2307,-3.3592;-2.2735,1.1448,-3.3798;-3.0012,2.1163,-4.053;3.6177,-1.7869,-.3633;1.8415,-2.1063,-2.8203;4.8842,-2.1787,-2.5031;3.9833,-.8985,-3.3144;4.0023,-2.5191,-3.9886;2.8204,-4.4039,-2.9015;3.5984,-4.1277,-1.3456;1.8391,-4.1787,-1.4597;2.7233,-2.4598,1.6711;.0187,-1.4183,-1.4799;2.5964,2.4971,-.6949;.8162,-2.8183,3.1768;-1.8632,-1.7258,-.0072;.272,2.7662,-.8488;1.8958,.7846,2.5942;-.3761,.5052,3.5012;-2.3345,1.333,2.239;-3.1435,-3.1526,1.4191;-3.525,4.2492,-1.4669;-1.4348,.4999,-1.5158;-4.0241,3.996,-3.8693;-1.9208,.2684,-3.9076;-3.2164,2.0045,-5.1071;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        y3="-1.251304"
                        z3="1.981838"/>
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                        y3="-2.909619"
                        z3="3.348989"/>
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                        x3="3.092987"
                        y3="0.567459"
                        z3="-0.039238"/>
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                        x3="2.002819"
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                        z3="-1.991313"/>
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                        id="a5"
                        x3="-1.634169"
                        y3="-2.440101"
                        z3="2.642978"/>
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                        id="a6"
                        x3="-2.262793"
                        y3="2.58302"
                        z3="-0.0017"/>
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                        id="a7"
                        x3="4.302175"
                        y3="2.96057"
                        z3="1.875057"/>
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                        id="a8"
                        x3="2.697761"
                        y3="-1.575852"
                        z3="-0.916996"/>
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                        x3="2.737796"
                        y3="-2.347535"
                        z3="-2.240764"/>
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                        x3="1.519531"
                        y3="-1.909481"
                        z3="-0.018775"/>
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                        id="a11"
                        x3="3.967358"
                        y3="-1.957428"
                        z3="-3.054285"/>
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                        id="a12"
                        x3="2.744954"
                        y3="-3.846434"
                        z3="-1.967084"/>
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                        id="a13"
                        x3="2.57394"
                        y3="-0.082204"
                        z3="-1.094419"/>
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                        id="a14"
                        x3="1.717674"
                        y3="-2.311444"
                        z3="1.298075"/>
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                        id="a15"
                        x3="0.213488"
                        y3="-1.729945"
                        z3="-0.461025"/>
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                        id="a16"
                        x3="2.59979"
                        y3="1.884756"
                        z3="0.211449"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.64681"
                        y3="-2.514405"
                        z3="2.151727"/>
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                        id="a18"
                        x3="-0.872233"
                        y3="-1.914069"
                        z3="0.382827"/>
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                        id="a19"
                        x3="-0.646316"
                        y3="-2.293894"
                        z3="1.699038"/>
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                        id="a20"
                        x3="1.218372"
                        y3="1.793209"
                        z3="0.813536"/>
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                        id="a21"
                        x3="0.126679"
                        y3="2.266035"
                        z3="0.100989"/>
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                        id="a22"
                        x3="1.043693"
                        y3="1.156915"
                        z3="2.03907"/>
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                        id="a23"
                        x3="-1.148792"
                        y3="2.090462"
                        z3="0.624829"/>
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                        id="a24"
                        x3="3.56026"
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                        x3="-2.942101"
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                        z3="-1.348389"/>
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                        z3="-2.009219"/>
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                        z3="-3.35922"/>
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                        z3="-3.379751"/>
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                        x3="-3.001238"
                        y3="2.116344"
                        z3="-4.052959"/>
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                        x3="3.617738"
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                        x3="4.884196"
                        y3="-2.178698"
                        z3="-2.503124"/>
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                        id="a37"
                        x3="3.983278"
                        y3="-0.898495"
                        z3="-3.314372"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.002287"
                        y3="-2.5191"
                        z3="-3.988561"/>
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                        id="a39"
                        x3="2.820388"
                        y3="-4.403867"
                        z3="-2.901496"/>
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                        id="a40"
                        x3="3.598414"
                        y3="-4.127694"
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                        id="a41"
                        x3="1.839069"
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                        z3="-1.45967"/>
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                        id="a42"
                        x3="2.723336"
                        y3="-2.459839"
                        z3="1.671139"/>
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                        id="a43"
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                        y3="-1.418277"
                        z3="-1.479898"/>
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                        id="a48"
                        x3="1.895779"
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                        z3="2.594228"/>
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                        id="a49"
                        x3="-0.376071"
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                        z3="3.501231"/>
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                        id="a50"
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                        y3="0.499917"
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                        z3="-3.907615"/>
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                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 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 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C26H23F2NO4">
                  <atomArray count="26 23 2 1 4" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.27930639999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,33,31,32,25,22,29,30,26,14,15,17,18,21,24,9,10,20,28,19,23,16,8,13,27,1,2,7,4,6,5,3/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,29.1,30.1/rA:56nFFOO1OON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s3s4s8;s10;s10;s3;s14;s15;s5s17s18;s16;s20;s20;s6s21;s7s16;s22;s23s25;s1s2s5;s6;s28;s28;s29;s30;s31s32;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;/rC:-3.4037,-1.2513,1.9818;-3.6144,-2.9096,3.349;3.093,.5675,-.0392;2.0028,.4805,-1.9913;-1.6342,-2.4401,2.643;-2.2628,2.583,-.0017;4.3022,2.9606,1.8751;2.6978,-1.5759,-.917;2.7378,-2.3475,-2.2408;1.5195,-1.9095,-.0188;3.9674,-1.9574,-3.0543;2.745,-3.8464,-1.9671;2.5739,-.0822,-1.0944;1.7177,-2.3114,1.2981;.2135,-1.7299,-.461;2.5998,1.8848,.2114;.6468,-2.5144,2.1517;-.8722,-1.9141,.3828;-.6463,-2.2939,1.699;1.2184,1.7932,.8135;.1267,2.266,.101;1.0437,1.1569,2.0391;-1.1488,2.0905,.6248;3.5603,2.4778,1.1411;-.2328,1.0004,2.5504;-1.3357,1.4563,1.8422;-2.9421,-2.4938,2.2664;-2.4463,2.3999,-1.3484;-3.1745,3.3802,-2.0092;-1.9937,1.2745,-2.0259;-3.454,3.2307,-3.3592;-2.2735,1.1448,-3.3798;-3.0012,2.1163,-4.053;3.6177,-1.7869,-.3633;1.8415,-2.1063,-2.8203;4.8842,-2.1787,-2.5031;3.9833,-.8985,-3.3144;4.0023,-2.5191,-3.9886;2.8204,-4.4039,-2.9015;3.5984,-4.1277,-1.3456;1.8391,-4.1787,-1.4597;2.7233,-2.4598,1.6711;.0187,-1.4183,-1.4799;2.5964,2.4971,-.6949;.8162,-2.8183,3.1768;-1.8632,-1.7258,-.0072;.272,2.7662,-.8488;1.8958,.7846,2.5942;-.3761,.5052,3.5012;-2.3345,1.333,2.239;-3.1435,-3.1526,1.4191;-3.525,4.2492,-1.4669;-1.4348,.4999,-1.5158;-4.0241,3.996,-3.8693;-1.9208,.2684,-3.9076;-3.2164,2.0045,-5.1071;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3325</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2994.6205</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1700.9478</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1560.10538239</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3480.94224653</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5041.04762892</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9052.86084315</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4011.81321423</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04350332</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3113.72499939</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1553.61961700</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00417462</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">117.999811079446</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">117.999811079446</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">235.999622158891</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.816621741889</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1345">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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150.2325 150.3793 150.4210 150.8631 150.9311 151.2439 151.4462 151.7703 151.9207 152.5722 152.7081 152.9718 153.1382 153.5703 153.8716 154.3409 154.8060 154.8264 155.2747 155.4678 155.8520 156.2785 156.4599 156.6329 156.8708 157.1361 157.3006 157.4001 157.6790 157.7562 157.9870 158.4414 158.9347 159.3418 159.4162 159.7753 160.1574 160.3081 160.4294 160.7190 160.9734 161.5049 161.7377 162.6423 162.9224 163.2790 163.7136 163.8000 164.3591 164.7701 166.3946 166.9168 167.6061 168.3755 169.2584 170.4791 171.2430 172.3305 172.8996 173.2034 174.0210 174.2122 174.8221 175.3769 177.9745 178.1551 178.4816 179.3072 180.5910 181.7914 184.6446 185.4859 186.2937 186.5843 187.3697 187.5833 187.9365 188.7260 188.9243 189.2191 189.3942 189.4591 189.5964 189.9041 190.7322 191.0068 191.9513 192.1848 193.1127 194.0780 195.5916 196.1444 196.2006 196.9166 198.3601 199.7203 202.0320 203.1208 203.8719 204.0926 204.5954 204.7027 206.5190 206.7009 206.8732 208.3872 228.9883 230.6258 232.9520 234.4476 240.0237 242.9754 245.8399 246.3629 247.8141 248.7297 618.8790 622.0384 625.7887 630.4279 631.3620 631.6170 632.6398 633.6296 634.3116 634.7430 634.8883 635.2315 635.4727 636.7411 636.7986 637.2487 637.6430 638.2291 639.2664 642.6348 643.5353 646.6090 648.7956 657.6355 658.0181 658.2396 876.4960 1202.7196 1211.8160 1214.1116 1215.0867 1557.2531 1559.5672</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">-0.206795 -0.201278 -0.277821 -0.442417 -0.292454 -0.340646 -0.099544 0.131561 0.062518 -0.038754 -0.295001 -0.314086 0.335541 -0.142821 -0.225589 0.415550 -0.219438 -0.177662 0.288162 0.069240 -0.206136 -0.288126 0.311163 -0.225025 -0.069730 -0.266975 0.390536 0.274887 -0.233036 -0.141234 -0.140583 -0.198356 -0.168470 0.098636 0.046777 0.090384 0.094593 0.094031 0.098139 0.090938 0.098241 0.139692 0.153930 0.138211 0.143824 0.140602 0.149282 0.148707 0.159903 0.142084 0.136667 0.148107 0.138177 0.160793 0.159918 0.161179</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">9.2068 9.2013 8.2778 8.4424 8.2925 8.3406 7.0995 5.8684 5.9375 6.0388 6.2950 6.3141 5.6645 6.1428 6.2256 5.5844 6.2194 6.1777 5.7118 5.9308 6.2061 6.2881 5.6888 6.2250 6.0697 6.2670 5.6095 5.7251 6.2330 6.1412 6.1406 6.1984 6.1685 0.9014 0.9532 0.9096 0.9054 0.9060 0.9019 0.9091 0.9018 0.8603 0.8461 0.8618 0.8562 0.8594 0.8507 0.8513 0.8401 0.8579 0.8633 0.8519 0.8618 0.8392 0.8401 0.8388</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">-0.2068 -0.2013 -0.2778 -0.4424 -0.2925 -0.3406 -0.0995 0.1316 0.0625 -0.0388 -0.2950 -0.3141 0.3355 -0.1428 -0.2256 0.4156 -0.2194 -0.1777 0.2882 0.0692 -0.2061 -0.2881 0.3112 -0.2250 -0.0697 -0.2670 0.3905 0.2749 -0.2330 -0.1412 -0.1406 -0.1984 -0.1685 0.0986 0.0468 0.0904 0.0946 0.0940 0.0981 0.0909 0.0982 0.1397 0.1539 0.1382 0.1438 0.1406 0.1493 0.1487 0.1599 0.1421 0.1367 0.1481 0.1382 0.1608 0.1599 0.1612</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.0520 1.0770 2.1482 2.0457 2.0450 2.0713 3.1097 3.6700 3.8099 3.4885 3.9236 3.9488 4.2583 3.9405 3.9688 3.7320 3.9740 3.8635 3.7112 3.5264 3.9606 3.9686 3.6681 4.0842 3.8117 3.9871 4.2361 3.6897 3.9715 3.8453 3.8984 3.9419 3.8798 1.0391 1.0259 1.0019 1.0128 1.0044 1.0043 1.0019 1.0003 1.0023 1.0057 1.0180 1.0066 1.0160 1.0090 1.0096 0.9916 1.0194 0.9739 1.0079 0.9880 0.9882 0.9916 0.9890</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.0520 1.0770 2.1482 2.0457 2.0450 2.0713 3.1097 3.6700 3.8099 3.4885 3.9236 3.9488 4.2583 3.9405 3.9688 3.7320 3.9740 3.8635 3.7112 3.5264 3.9606 3.9686 3.6681 4.0842 3.8117 3.9871 4.2361 3.6897 3.9715 3.8453 3.8984 3.9419 3.8798 1.0391 1.0259 1.0019 1.0128 1.0044 1.0043 1.0019 1.0003 1.0023 1.0057 1.0180 1.0066 1.0160 1.0090 1.0096 0.9916 1.0194 0.9739 1.0079 0.9880 0.9882 0.9916 0.9890</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="59">1.0459 1.1035 1.1929 0.8527 1.9021 0.9499 1.0677 0.9211 0.9424 3.0567 0.9551 0.7864 0.9355 1.0214 0.9286 0.9309 0.9885 0.1034 1.3172 1.3090 0.9888 0.9914 0.9991 1.0002 0.9893 0.9895 1.4678 1.0135 1.4491 0.9860 0.8932 0.9342 0.9815 1.3464 1.0078 1.3250 0.9819 1.3518 1.3075 1.3825 0.9715 1.4209 0.9903 1.3825 1.3688 0.9919 1.0030 0.9724 1.3746 1.3371 1.4365 0.9862 1.4177 0.9761 1.3987 0.9800 1.4205 0.9799 0.9844</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">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 12 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">-0.036652773</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1560.142035163261</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">18.56617 -18.92494 -0.35878 -10.01199 7.98192 -2.03007 -26.85681 25.30937 -1.54744</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.57769</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.55197</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
