<?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="61">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N 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 H H H 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="61">1 1 1 1 1 1 2 2 2 3 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 5 5 5 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>
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                        y3="-2.761616"
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                        x3="7.814257"
                        y3="-0.874206"
                        z3="0.141527"/>
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                        x3="7.130642"
                        y3="-1.663171"
                        z3="2.027476"/>
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                        id="a4"
                        x3="-7.749628"
                        y3="-2.290377"
                        z3="0.271024"/>
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                        x3="-8.412456"
                        y3="-0.371209"
                        z3="-0.422705"/>
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                        id="a6"
                        x3="-7.632442"
                        y3="-1.812375"
                        z3="-1.824443"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.895057"
                        y3="1.010888"
                        z3="-0.241712"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.297234"
                        y3="0.560225"
                        z3="0.066613"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.293998"
                        y3="0.18283"
                        z3="-2.205458"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.980647"
                        y3="1.265075"
                        z3="1.242846"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.84092"
                        y3="-0.518488"
                        z3="-1.095117"/>
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                        id="a12"
                        x3="-1.071156"
                        y3="0.444279"
                        z3="2.039644"/>
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                        x3="-1.338649"
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                        z3="0.858515"/>
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                        x3="0.238773"
                        y3="0.128317"
                        z3="1.305591"/>
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                        x3="-0.041306"
                        y3="2.304382"
                        z3="0.06818"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.946192"
                        y3="1.365742"
                        z3="0.752649"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.921201"
                        y3="1.157301"
                        z3="3.386094"/>
                  <atom elementType="C"
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                        x3="-1.201732"
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                        z3="2.145293"/>
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                        z3="3.264229"/>
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                        x3="3.05136"
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                        z3="-0.003493"/>
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                        z3="-1.282846"/>
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                        x3="-6.103437"
                        y3="-0.760438"
                        z3="-0.385356"/>
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                        x3="3.978496"
                        y3="-0.273715"
                        z3="-3.351755"/>
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                        id="a32"
                        x3="6.808452"
                        y3="-1.531059"
                        z3="0.737792"/>
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                        x3="-7.473693"
                        y3="-1.309813"
                        z3="-0.598157"/>
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                        id="a34"
                        x3="3.143713"
                        y3="0.069241"
                        z3="-4.567681"/>
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                        x3="1.774979"
                        y3="-0.596574"
                        z3="-4.572644"/>
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                        x3="-1.578153"
                        y3="-0.50494"
                        z3="2.233885"/>
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                        id="a37"
                        x3="-2.037668"
                        y3="3.053915"
                        z3="0.21019"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.01517"
                        y3="-0.532127"
                        z3="0.464195"/>
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                        id="a39"
                        x3="0.892241"
                        y3="-0.437723"
                        z3="1.973235"/>
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                        id="a40"
                        x3="0.432418"
                        y3="3.269713"
                        z3="-0.12541"/>
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                        id="a41"
                        x3="-0.291706"
                        y3="1.880828"
                        z3="-0.907064"/>
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                        id="a42"
                        x3="1.463418"
                        y3="1.904177"
                        z3="1.552663"/>
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                        id="a43"
                        x3="-0.239212"
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                        z3="4.022073"/>
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                        id="a44"
                        x3="-1.89691"
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                        z3="3.878421"/>
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                        id="a45"
                        x3="-2.211686"
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                        z3="2.485557"/>
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                        id="a46"
                        x3="-0.713381"
                        y3="4.288108"
                        z3="1.917975"/>
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                        id="a47"
                        x3="0.617264"
                        y3="2.656883"
                        z3="3.104678"/>
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                        id="a48"
                        x3="-0.632492"
                        y3="3.124882"
                        z3="4.210716"/>
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                        id="a49"
                        x3="2.967378"
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                        z3="2.233914"/>
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                        z3="1.851887"/>
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                        y3="-1.01527"
                        z3="-1.590773"/>
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                        x3="5.095463"
                        y3="-0.50381"
                        z3="2.625624"/>
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                        id="a53"
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                        z3="1.499878"/>
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                        z3="-3.295722"/>
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                        z3="-3.422601"/>
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                        z3="-4.635648"/>
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                        x3="1.228945"
                        y3="-0.35446"
                        z3="-5.483952"/>
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                        id="a60"
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                        y3="-1.683159"
                        z3="-4.522783"/>
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                        id="a61"
                        x3="1.169136"
                        y3="-0.273751"
                        z3="-3.72766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
               </bondArray>
               <formula concise="C24H26F6N2O3">
                  <atomArray count="24 26 6 2 3" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.25881919999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H26F6N2O3/c1-2-10-33-21-11-15(23(25,26)27)6-8-20(21)34-19-12-17-4-3-5-18(13-19)32(17)35-22-9-7-16(14-31-22)24(28,29)30/h6-9,11,14,17-19H,2-5,10,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,19,17,18,26,28,23,24,31,25,14,15,29,27,30,12,13,16,20,22,21,32,33,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(12,13)(17,18)(25,26,27)(28,29,30)/CRV:6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,20.3,21.3,22.3,31.2/rA:61nFFFFFFOOONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;;s10;s10;s12;s13;s7s14s15;s12;s13;s17s18;s7;s8s11;s9s20;s20;s21;s22;s23;s25s26;s24;s11;s28s29;s9;s1s2s3s27;s4s5s6s30;s31;s34;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s28;s29;s31;s31;s34;s34;s35;s35;s35;/rC:6.798,-2.7616,.2057;7.8143,-.8742,.1415;7.1306,-1.6632,2.0275;-7.7496,-2.2904,.271;-8.4125,-.3712,-.4227;-7.6324,-1.8124,-1.8244;1.8951,1.0109,-.2417;-2.2972,.5602,.0666;3.294,.1828,-2.2055;-1.9806,1.2651,1.2428;-3.8409,-.5185,-1.0951;-1.0712,.4443,2.0396;-1.3386,2.5197,.8585;.2388,.1283,1.3056;-.0413,2.3044,.0682;.9462,1.3657,.7526;-.9212,1.1573,3.3861;-1.2017,3.3382,2.1453;-.4607,2.6084,3.2642;3.0514,.4232,.0952;-3.5825,.1676,-.0035;3.8257,-.0352,-.9957;3.5326,.2493,1.3799;-4.5421,.4496,.9728;5.0346,-.6572,-.7608;4.7545,-.3797,1.6082;5.5007,-.8354,.5448;-5.8161,-.0298,.7638;-5.069,-.9715,-1.2828;-6.1034,-.7604,-.3854;3.9785,-.2737,-3.3518;6.8085,-1.5311,.7378;-7.4737,-1.3098,-.5982;3.1437,.0692,-4.5677;1.775,-.5966,-4.5726;-1.5782,-.5049,2.2339;-2.0377,3.0539,.2102;.0152,-.5321,.4642;.8922,-.4377,1.9732;.4324,3.2697,-.1254;-.2917,1.8808,-.9071;1.4634,1.9042,1.5527;-.2392,.5887,4.0221;-1.8969,1.1324,3.8784;-2.2117,3.5806,2.4856;-.7134,4.2881,1.918;.6173,2.6569,3.1047;-.6325,3.1249,4.2107;2.9674,.5951,2.2339;-4.2939,1.0223,1.8519;5.6285,-1.0153,-1.5908;5.0955,-.5038,2.6256;-6.5841,.1711,1.4999;-5.2262,-1.5307,-2.1972;4.136,-1.3593,-3.2957;4.9657,.2002,-3.4226;3.0374,1.1546,-4.6356;3.7124,-.2383,-5.449;1.2289,-.3545,-5.484;1.8632,-1.6832,-4.5228;1.1691,-.2738,-3.7277;</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">2001</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">262</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1449</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3789.9922393348 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">4.943e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.533 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">0.446 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.987 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="6.79801586"
                                 y3="-2.76161602"
                                 z3="0.20567317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.81425664"
                                 y3="-0.87420597"
                                 z3="0.14152664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.13064199"
                                 y3="-1.66317101"
                                 z3="2.02747579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-7.74962832"
                                 y3="-2.29037668"
                                 z3="0.27102418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-8.41245551"
                                 y3="-0.37120872"
                                 z3="-0.42270526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-7.63244165"
                                 y3="-1.81237471"
                                 z3="-1.82444258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.89505727"
                                 y3="1.01088781"
                                 z3="-0.24171219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.29723399"
                                 y3="0.56022466"
                                 z3="0.06661288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.29399796"
                                 y3="0.18282986"
                                 z3="-2.20545822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.98064667"
                                 y3="1.26507533"
                                 z3="1.24284633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.84091988"
                                 y3="-0.51848767"
                                 z3="-1.09511745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.07115645"
                                 y3="0.44427892"
                                 z3="2.03964375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.33864921"
                                 y3="2.51973472"
                                 z3="0.85851512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.23877273"
                                 y3="0.12831667"
                                 z3="1.30559054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.04130558"
                                 y3="2.30438178"
                                 z3="0.06817984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.94619246"
                                 y3="1.3657424"
                                 z3="0.75264855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.92120113"
                                 y3="1.15730147"
                                 z3="3.38609354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.20173244"
                                 y3="3.33817223"
                                 z3="2.14529264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.46067703"
                                 y3="2.60835056"
                                 z3="3.2642293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.05136048"
                                 y3="0.42316597"
                                 z3="0.09516007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.58248272"
                                 y3="0.16756665"
                                 z3="-0.00349282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.82571623"
                                 y3="-0.0351768"
                                 z3="-0.99572881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.53264341"
                                 y3="0.24929133"
                                 z3="1.37991807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.54209026"
                                 y3="0.44964193"
                                 z3="0.97278988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.03463263"
                                 y3="-0.65724888"
                                 z3="-0.76081602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.75449557"
                                 y3="-0.37966817"
                                 z3="1.60818349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.50068031"
                                 y3="-0.8354264"
                                 z3="0.54476189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.81612556"
                                 y3="-0.02975609"
                                 z3="0.763752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.06904261"
                                 y3="-0.97147654"
                                 z3="-1.28284589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.10343678"
                                 y3="-0.76043833"
                                 z3="-0.38535611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.9784965"
                                 y3="-0.27371454"
                                 z3="-3.35175505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.80845161"
                                 y3="-1.53105911"
                                 z3="0.73779195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.47369334"
                                 y3="-1.30981292"
                                 z3="-0.5981572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.14371335"
                                 y3="0.06924125"
                                 z3="-4.56768057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.77497868"
                                 y3="-0.59657403"
                                 z3="-4.5726443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.57815274"
                                 y3="-0.50493954"
                                 z3="2.2338847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.03766786"
                                 y3="3.05391509"
                                 z3="0.21018953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.01517045"
                                 y3="-0.53212733"
                                 z3="0.46419456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.89224054"
                                 y3="-0.43772291"
                                 z3="1.97323511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.43241837"
                                 y3="3.26971257"
                                 z3="-0.12540974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.29170591"
                                 y3="1.88082839"
                                 z3="-0.90706386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.46341756"
                                 y3="1.90417683"
                                 z3="1.55266261">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.23921202"
                                 y3="0.58872802"
                                 z3="4.02207275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.89690966"
                                 y3="1.13242873"
                                 z3="3.87842126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.21168575"
                                 y3="3.58059404"
                                 z3="2.48555663">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.71338088"
                                 y3="4.28810802"
                                 z3="1.9179747">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.61726386"
                                 y3="2.65688316"
                                 z3="3.10467766">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.63249211"
                                 y3="3.12488196"
                                 z3="4.21071569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.96737794"
                                 y3="0.59509894"
                                 z3="2.23391421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.29391371"
                                 y3="1.02231982"
                                 z3="1.8518865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.6285324"
                                 y3="-1.01526972"
                                 z3="-1.59077301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.09546343"
                                 y3="-0.50380989"
                                 z3="2.6256236">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.58410176"
                                 y3="0.17110785"
                                 z3="1.49987762">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.22618955"
                                 y3="-1.53069475"
                                 z3="-2.19723872">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.13599352"
                                 y3="-1.35929327"
                                 z3="-3.29572249">
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.96568696"
                                 y3="0.20024883"
                                 z3="-3.42260099">
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.03736179"
                                 y3="1.15458553"
                                 z3="-4.63564846">
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                           </atom>
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                                 id="a58"
                                 x3="3.71237284"
                                 y3="-0.23834003"
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                                 id="a59"
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                                 id="a60"
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                                 id="a61"
                                 x3="1.16913641"
                                 y3="-0.27375124"
                                 z3="-3.72765997">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
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                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a60" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                           <bond atomRefs2="a35 a61" order="S"/>
                        </bondArray>
                        <formula concise="C24H26F6N2O3">
                           <atomArray count="24 26 6 2 3" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.25881919999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H26F6N2O3/c1-2-10-33-21-11-15(23(25,26)27)6-8-20(21)34-19-12-17-4-3-5-18(13-19)32(17)35-22-9-7-16(14-31-22)24(28,29)30/h6-9,11,14,17-19H,2-5,10,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,19,17,18,26,28,23,24,31,25,14,15,29,27,30,12,13,16,20,22,21,32,33,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(12,13)(17,18)(25,26,27)(28,29,30)/CRV:6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,20.3,21.3,22.3,31.2/rA:61nFFFFFFOOONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;;s10;s10;s12;s13;s7s14s15;s12;s13;s17s18;s7;s8s11;s9s20;s20;s21;s22;s23;s25s26;s24;s11;s28s29;s9;s1s2s3s27;s4s5s6s30;s31;s34;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s28;s29;s31;s31;s34;s34;s35;s35;s35;/rC:6.798,-2.7616,.2057;7.8143,-.8742,.1415;7.1306,-1.6632,2.0275;-7.7496,-2.2904,.271;-8.4125,-.3712,-.4227;-7.6324,-1.8124,-1.8244;1.8951,1.0109,-.2417;-2.2972,.5602,.0666;3.294,.1828,-2.2055;-1.9806,1.2651,1.2428;-3.8409,-.5185,-1.0951;-1.0712,.4443,2.0396;-1.3386,2.5197,.8585;.2388,.1283,1.3056;-.0413,2.3044,.0682;.9462,1.3657,.7526;-.9212,1.1573,3.3861;-1.2017,3.3382,2.1453;-.4607,2.6084,3.2642;3.0514,.4232,.0952;-3.5825,.1676,-.0035;3.8257,-.0352,-.9957;3.5326,.2493,1.3799;-4.5421,.4496,.9728;5.0346,-.6572,-.7608;4.7545,-.3797,1.6082;5.5007,-.8354,.5448;-5.8161,-.0298,.7638;-5.069,-.9715,-1.2828;-6.1034,-.7604,-.3854;3.9785,-.2737,-3.3518;6.8085,-1.5311,.7378;-7.4737,-1.3098,-.5982;3.1437,.0692,-4.5677;1.775,-.5966,-4.5726;-1.5782,-.5049,2.2339;-2.0377,3.0539,.2102;.0152,-.5321,.4642;.8922,-.4377,1.9732;.4324,3.2697,-.1254;-.2917,1.8808,-.9071;1.4634,1.9042,1.5527;-.2392,.5887,4.0221;-1.8969,1.1324,3.8784;-2.2117,3.5806,2.4856;-.7134,4.2881,1.918;.6173,2.6569,3.1047;-.6325,3.1249,4.2107;2.9674,.5951,2.2339;-4.2939,1.0223,1.8519;5.6285,-1.0153,-1.5908;5.0955,-.5038,2.6256;-6.5841,.1711,1.4999;-5.2262,-1.5307,-2.1972;4.136,-1.3593,-3.2957;4.9657,.2002,-3.4226;3.0374,1.1546,-4.6356;3.7124,-.2383,-5.449;1.2289,-.3545,-5.484;1.8632,-1.6832,-4.5228;1.1691,-.2738,-3.7277;</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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        x3="-0.632492"
                        y3="3.124882"
                        z3="4.210716"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.967378"
                        y3="0.595099"
                        z3="2.233914"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.293914"
                        y3="1.02232"
                        z3="1.851887"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.628532"
                        y3="-1.01527"
                        z3="-1.590773"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.095463"
                        y3="-0.50381"
                        z3="2.625624"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.584102"
                        y3="0.171108"
                        z3="1.499878"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.22619"
                        y3="-1.530695"
                        z3="-2.197239"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.135994"
                        y3="-1.359293"
                        z3="-3.295722"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.965687"
                        y3="0.200249"
                        z3="-3.422601"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.037362"
                        y3="1.154586"
                        z3="-4.635648"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.712373"
                        y3="-0.23834"
                        z3="-5.448999"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.228945"
                        y3="-0.35446"
                        z3="-5.483952"/>
                  <atom elementType="H"
                        id="a60"
                        x3="1.863234"
                        y3="-1.683159"
                        z3="-4.522783"/>
                  <atom elementType="H"
                        id="a61"
                        x3="1.169136"
                        y3="-0.273751"
                        z3="-3.72766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
               </bondArray>
               <formula concise="C24H26F6N2O3">
                  <atomArray count="24 26 6 2 3" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.25881919999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H26F6N2O3/c1-2-10-33-21-11-15(23(25,26)27)6-8-20(21)34-19-12-17-4-3-5-18(13-19)32(17)35-22-9-7-16(14-31-22)24(28,29)30/h6-9,11,14,17-19H,2-5,10,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,19,17,18,26,28,23,24,31,25,14,15,29,27,30,12,13,16,20,22,21,32,33,1,2,3,4,5,6,11,10,9,7,8/E:(4,5)(12,13)(17,18)(25,26,27)(28,29,30)/CRV:6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,20.3,21.3,22.3,31.2/rA:61nFFFFFFOOONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;;s10;s10;s12;s13;s7s14s15;s12;s13;s17s18;s7;s8s11;s9s20;s20;s21;s22;s23;s25s26;s24;s11;s28s29;s9;s1s2s3s27;s4s5s6s30;s31;s34;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s28;s29;s31;s31;s34;s34;s35;s35;s35;/rC:6.798,-2.7616,.2057;7.8143,-.8742,.1415;7.1306,-1.6632,2.0275;-7.7496,-2.2904,.271;-8.4125,-.3712,-.4227;-7.6324,-1.8124,-1.8244;1.8951,1.0109,-.2417;-2.2972,.5602,.0666;3.294,.1828,-2.2055;-1.9806,1.2651,1.2428;-3.8409,-.5185,-1.0951;-1.0712,.4443,2.0396;-1.3386,2.5197,.8585;.2388,.1283,1.3056;-.0413,2.3044,.0682;.9462,1.3657,.7526;-.9212,1.1573,3.3861;-1.2017,3.3382,2.1453;-.4607,2.6084,3.2642;3.0514,.4232,.0952;-3.5825,.1676,-.0035;3.8257,-.0352,-.9957;3.5326,.2493,1.3799;-4.5421,.4496,.9728;5.0346,-.6572,-.7608;4.7545,-.3797,1.6082;5.5007,-.8354,.5448;-5.8161,-.0298,.7638;-5.069,-.9715,-1.2828;-6.1034,-.7604,-.3854;3.9785,-.2737,-3.3518;6.8085,-1.5311,.7378;-7.4737,-1.3098,-.5982;3.1437,.0692,-4.5677;1.775,-.5966,-4.5726;-1.5782,-.5049,2.2339;-2.0377,3.0539,.2102;.0152,-.5321,.4642;.8922,-.4377,1.9732;.4324,3.2697,-.1254;-.2917,1.8808,-.9071;1.4634,1.9042,1.5527;-.2392,.5887,4.0221;-1.8969,1.1324,3.8784;-2.2117,3.5806,2.4856;-.7134,4.2881,1.918;.6173,2.6569,3.1047;-.6325,3.1249,4.2107;2.9674,.5951,2.2339;-4.2939,1.0223,1.8519;5.6285,-1.0153,-1.5908;5.0955,-.5038,2.6256;-6.5841,.1711,1.4999;-5.2262,-1.5307,-2.1972;4.136,-1.3593,-3.2957;4.9657,.2002,-3.4226;3.0374,1.1546,-4.6356;3.7124,-.2383,-5.449;1.2289,-.3545,-5.484;1.8632,-1.6832,-4.5228;1.1691,-.2738,-3.7277;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1864.65487835</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3789.99223933</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5654.64711768</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10098.21089217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4443.56377449</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3722.06445776</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1857.40957941</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00390075</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">131.000031175449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">131.000031175449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">262.000062350898</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-168.794222935384</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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120.0394 120.1395 120.3466 120.4943 120.6016 120.7729 120.7933 120.9719 121.1366 121.3406 121.4559 121.6154 121.8297 121.8652 121.9261 122.0724 122.2542 122.3429 122.4022 122.5926 122.8175 123.1535 123.3142 123.3995 123.5331 123.6945 123.9357 124.2540 124.3723 124.5650 124.6739 124.8415 125.0674 125.2595 125.5193 125.7001 125.9706 126.0005 126.0845 126.2001 126.2279 126.3290 126.5276 126.7319 126.9899 127.1194 127.4725 127.7644 128.0027 128.1480 128.3018 128.4972 128.6190 128.7203 129.0290 129.1903 129.2978 129.7957 129.8605 130.0788 130.2834 130.4742 130.6378 130.8669 131.0176 131.3698 131.5713 131.9250 131.9972 132.2509 132.4791 132.5508 132.5935 132.6446 132.8845 133.2228 133.2953 133.5443 133.6445 133.8183 133.9897 134.0915 134.3636 134.4904 134.8173 135.2444 135.3228 135.4962 135.7183 135.7195 135.9006 136.0219 136.2405 136.5279 136.6652 136.8079 137.1390 137.2427 137.4709 137.5868 137.7344 137.9913 138.1287 138.3472 138.5672 138.6279 138.8452 139.0135 139.1504 139.2629 139.3738 139.4741 139.6915 139.8087 140.1206 140.6284 140.7882 140.8907 141.0972 141.3267 141.4763 141.6763 142.1085 142.2122 142.4586 142.5379 142.5633 142.9176 143.1695 143.3042 143.4542 144.0245 144.3737 144.4296 144.7531 145.0113 145.1376 145.6674 145.7685 146.1768 146.3088 146.5174 146.7198 146.7786 147.3287 147.5327 147.6056 147.6670 147.8141 147.8915 147.9865 148.1509 148.3582 148.4891 148.6285 148.7356 149.0808 149.1560 149.2636 149.5060 149.7783 149.9680 150.1922 150.4598 150.6345 150.7858 150.8555 150.9736 151.3303 151.4237 151.6512 151.8143 152.2076 152.2545 152.4388 152.6164 152.9314 153.0518 153.2498 153.4252 153.6968 153.7949 153.8837 154.0498 154.3913 154.5480 154.5911 155.2155 155.3937 155.5485 155.6936 156.0352 156.2052 156.4248 156.5954 156.7797 157.0267 157.3650 157.6430 157.7825 157.9616 158.1540 158.3354 158.5734 158.8777 158.9044 159.5301 159.9030 160.2599 160.7134 160.8542 161.2899 161.5710 161.8867 162.3014 162.4757 162.5209 163.6750 165.1112 165.2091 165.6697 166.0561 166.1934 167.7853 168.1432 169.0521 169.8228 170.7483 170.9440 173.0615 175.4600 176.7449 177.8718 178.9716 180.9932 181.7766 184.7456 186.4320 187.5419 187.7837 187.7990 187.9298 188.6365 188.7492 188.7524 188.8510 188.9361 188.9814 189.1200 189.1226 189.2221 189.3051 189.3662 189.4292 189.4870 189.6153 189.7057 189.7961 189.8525 190.0181 191.3337 192.3777 192.5828 192.7153 192.7286 192.9774 193.1070 193.3280 193.4458 193.8383 194.6606 194.8304 195.3602 195.5879 196.0565 196.8581 197.1283 197.3499 202.8136 203.0922 203.1981 203.3028 203.3178 204.7200 205.0434 205.2809 206.3022 206.6447 206.7102 206.8072 209.4129 209.5020 210.2368 210.4821 211.6003 216.5052 227.8321 228.0408 228.6484 228.7601 228.9316 229.1949 232.8382 233.0449 233.3101 233.8583 235.8379 236.1561 238.8836 239.0099 241.0509 241.1566 241.6210 242.0524 244.5373 244.9518 246.0981 246.4906 247.2121 247.4648 247.5898 247.9157 250.0528 250.1688 251.8409 252.2799 619.6790 625.8191 626.0985 626.1996 632.1185 633.0301 634.6126 634.8747 635.0440 635.3207 636.2657 636.5882 639.4249 639.4926 639.8476 641.1048 641.7417 642.0917 643.1110 644.6444 645.8508 646.6528 647.9835 656.2469 890.9228 895.9691 1213.6619 1214.1332 1221.0385 1556.8095 1556.8549 1559.4775 1560.2694 1562.6223 1564.2675</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="61">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N 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 H H H 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="61">-0.177718 -0.177836 -0.177249 -0.170864 -0.174760 -0.173071 -0.279461 -0.244782 -0.274815 -0.045462 -0.296910 0.154824 0.090989 -0.271513 -0.201723 0.127613 -0.229862 -0.207589 -0.126194 0.263498 0.323426 0.144045 -0.161327 -0.184667 -0.156263 -0.184752 -0.120888 -0.130109 -0.007292 -0.071975 -0.013289 0.546139 0.546147 -0.120112 -0.236272 0.085284 0.079642 0.114723 0.099134 0.083272 0.112131 0.070655 0.077663 0.091990 0.090206 0.076810 0.077977 0.085137 0.105428 0.130762 0.105869 0.130049 0.128855 0.121380 0.087357 0.096989 0.063845 0.059274 0.083079 0.066384 0.096175</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="61">F F F F F F O O O N 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 H H H 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="61">9.1777 9.1778 9.1772 9.1709 9.1748 9.1731 8.2795 8.2448 8.2748 7.0455 7.2969 5.8452 5.9090 6.2715 6.2017 5.8724 6.2299 6.2076 6.1262 5.7365 5.6766 5.8560 6.1613 6.1847 6.1563 6.1848 6.1209 6.1301 6.0073 6.0720 6.0133 5.4539 5.4539 6.1201 6.2363 0.9147 0.9204 0.8853 0.9009 0.9167 0.8879 0.9293 0.9223 0.9080 0.9098 0.9232 0.9220 0.9149 0.8946 0.8692 0.8941 0.8700 0.8711 0.8786 0.9126 0.9030 0.9362 0.9407 0.9169 0.9336 0.9038</array>
                     <array dataType="xsd:double" dictRef="o:za" size="61">9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 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 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 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="61">-0.1777 -0.1778 -0.1772 -0.1709 -0.1748 -0.1731 -0.2795 -0.2448 -0.2748 -0.0455 -0.2969 0.1548 0.0910 -0.2715 -0.2017 0.1276 -0.2299 -0.2076 -0.1262 0.2635 0.3234 0.1440 -0.1613 -0.1847 -0.1563 -0.1848 -0.1209 -0.1301 -0.0073 -0.0720 -0.0133 0.5461 0.5461 -0.1201 -0.2363 0.0853 0.0796 0.1147 0.0991 0.0833 0.1121 0.0707 0.0777 0.0920 0.0902 0.0768 0.0780 0.0851 0.1054 0.1308 0.1059 0.1300 0.1289 0.1214 0.0874 0.0970 0.0638 0.0593 0.0831 0.0664 0.0962</array>
                     <array dataType="xsd:double" dictRef="o:va" size="61">1.1198 1.1197 1.1260 1.1221 1.1236 1.1330 2.1296 2.1226 2.1279 2.7844 3.0800 3.9100 3.9668 3.9030 3.9807 3.8727 3.9649 3.9588 3.8940 3.9828 4.1072 4.0694 3.8985 3.9480 3.9439 4.0688 3.9128 4.0552 4.1088 3.6752 3.8819 4.4428 4.4388 3.9630 3.9228 1.0006 1.0084 1.0306 1.0138 1.0194 1.0290 1.0025 1.0161 1.0119 1.0141 1.0160 1.0070 1.0115 1.0171 1.0345 1.0365 1.0158 1.0172 1.0131 0.9852 0.9895 1.0142 1.0103 1.0063 1.0062 1.0125</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="61">1.1198 1.1197 1.1260 1.1221 1.1236 1.1330 2.1296 2.1226 2.1279 2.7844 3.0800 3.9100 3.9668 3.9030 3.9807 3.8727 3.9649 3.9588 3.8940 3.9828 4.1072 4.0694 3.8985 3.9480 3.9439 4.0688 3.9128 4.0552 4.1088 3.6752 3.8819 4.4428 4.4388 3.9630 3.9228 1.0006 1.0084 1.0306 1.0138 1.0194 1.0290 1.0025 1.0161 1.0119 1.0141 1.0160 1.0070 1.0115 1.0171 1.0345 1.0365 1.0158 1.0172 1.0131 0.9852 0.9895 1.0142 1.0103 1.0063 1.0062 1.0125</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="61">-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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="64">1.1337 1.1341 1.1340 1.1380 1.1311 1.1345 0.9107 1.1336 0.7959 1.1592 1.1682 0.9186 0.9223 0.9302 1.4791 1.5076 0.9389 0.9075 0.9953 0.9449 0.9338 0.9990 0.9121 0.9900 1.0241 0.9658 1.0193 1.0007 0.9991 0.9408 1.0137 1.0067 0.9384 1.0071 1.0069 0.9966 1.0099 1.3683 1.3782 1.3431 1.4140 1.4166 0.9833 1.5093 0.9576 1.3939 0.9325 1.4866 0.9393 0.9936 1.3625 0.9568 1.3758 0.9942 0.9977 0.9911 0.9753 0.9754 0.9479 1.0020 1.0018 0.9955 0.9884 0.9922</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="64">0 31 1 31 2 31 3 32 4 32 5 32 6 15 6 19 7 9 7 20 8 21 8 30 9 11 9 12 10 20 10 28 11 13 11 16 11 35 12 14 12 17 12 36 13 15 13 37 13 38 14 15 14 39 14 40 15 41 16 18 16 42 16 43 17 18 17 44 17 45 18 46 18 47 19 21 19 22 20 23 21 24 22 25 22 48 23 27 23 49 24 26 24 50 25 26 25 51 26 31 27 29 27 52 28 29 28 53 29 32 30 33 30 54 30 55 33 34 33 56 33 57 34 58 34 59 34 60</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031422567</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1864.686300914241</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.82964 -13.14413 -0.31449 29.24643 -27.87608 1.37035 -1.85362 2.68800 0.83438</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.63492</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.15563</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
