<?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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="59">1 1 1 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                        x3="4.517939"
                        y3="-0.47367"
                        z3="-1.18717"/>
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                        id="a2"
                        x3="6.226736"
                        y3="0.324999"
                        z3="-0.154722"/>
                  <atom elementType="F"
                        id="a3"
                        x3="4.841481"
                        y3="-0.958781"
                        z3="0.881589"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.75605"
                        y3="2.934076"
                        z3="1.935046"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.915229"
                        y3="1.2543"
                        z3="2.606804"/>
                  <atom elementType="F"
                        id="a6"
                        x3="5.772462"
                        y3="2.664142"
                        z3="1.227325"/>
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                        x3="-3.811319"
                        y3="0.679513"
                        z3="0.296124"/>
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                        x3="-4.408465"
                        y3="0.405425"
                        z3="-1.830685"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.826679"
                        y3="0.760123"
                        z3="0.716471"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.823793"
                        y3="2.083315"
                        z3="-0.796681"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.6011"
                        y3="-3.793857"
                        z3="-0.396231"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.907112"
                        y3="-0.107998"
                        z3="3.298548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.109621"
                        y3="3.032423"
                        z3="-0.609937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.16664"
                        y3="1.868748"
                        z3="-0.798658"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.582341"
                        y3="1.827283"
                        z3="-1.383767"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.833678"
                        y3="4.258018"
                        z3="-1.448254"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.641149"
                        y3="3.378955"
                        z3="0.760042"/>
                  <atom elementType="C"
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                        x3="-0.737583"
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                        z3="0.333188"/>
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                        x3="-3.676724"
                        y3="0.91059"
                        z3="-1.014352"/>
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                        id="a20"
                        x3="0.516651"
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                        z3="0.718759"/>
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                        x3="-4.81068"
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                        z3="0.691336"/>
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                        x3="1.731654"
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                        z3="0.10186"/>
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                        x3="-4.494982"
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                        z3="0.277748"/>
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                        id="a24"
                        x3="-4.857049"
                        y3="-0.150762"
                        z3="2.150549"/>
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                        x3="-3.174676"
                        y3="-2.080246"
                        z3="0.191582"/>
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                        x3="4.099698"
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                        z3="0.35948"/>
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                        x3="-5.529234"
                        y3="-2.548236"
                        z3="-0.011947"/>
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                        id="a28"
                        x3="-2.89192"
                        y3="-3.362599"
                        z3="-0.252321"/>
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                        id="a29"
                        x3="-5.229557"
                        y3="-3.847499"
                        z3="-0.394601"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.938399"
                        y3="0.015878"
                        z3="-0.019987"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.650578"
                        y3="2.024472"
                        z3="1.55187"/>
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                        id="a32"
                        x3="-3.912306"
                        y3="-4.258409"
                        z3="-0.535029"/>
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                        id="a33"
                        x3="-0.663612"
                        y3="-2.934903"
                        z3="-0.92161"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.959374"
                        y3="-2.053771"
                        z3="-1.956295"/>
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                        x3="0.622659"
                        y3="-3.021992"
                        z3="-0.411451"/>
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                        x3="0.052934"
                        y3="-1.260076"
                        z3="-2.476138"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.626554"
                        y3="-2.22944"
                        z3="-0.949649"/>
                  <atom elementType="C"
                        id="a38"
                        x3="1.347011"
                        y3="-1.343057"
                        z3="-1.9806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.425158"
                        y3="2.013501"
                        z3="-1.571738"/>
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                        id="a40"
                        x3="-2.57811"
                        y3="1.962636"
                        z3="-2.458827"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.449911"
                        y3="4.001175"
                        z3="-2.43556"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.098143"
                        y3="4.896448"
                        z3="-0.956823"/>
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                        id="a43"
                        x3="-2.746073"
                        y3="4.841356"
                        z3="-1.583081"/>
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                        id="a44"
                        x3="-3.624463"
                        y3="3.843942"
                        z3="0.676531"/>
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                        id="a45"
                        x3="-1.973372"
                        y3="4.107556"
                        z3="1.22186"/>
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                        id="a46"
                        x3="-2.724092"
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                        z3="1.445133"/>
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                        id="a47"
                        x3="-1.509819"
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                        z3="0.958813"/>
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                        y3="0.123453"
                        z3="1.579277"/>
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                        x3="-5.793686"
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                        z3="0.308339"/>
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                        z3="0.443571"/>
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                        id="a51"
                        x3="4.068808"
                        y3="1.91128"
                        z3="-0.503206"/>
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                        id="a52"
                        x3="-6.558712"
                        y3="-2.220166"
                        z3="0.053265"/>
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                        x3="-6.0294"
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                        z3="-0.617695"/>
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                        id="a54"
                        x3="-3.678254"
                        y3="-5.261085"
                        z3="-0.868392"/>
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                        id="a55"
                        x3="-1.960945"
                        y3="-1.980557"
                        z3="-2.360855"/>
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                        z3="-3.280183"/>
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                        y3="-2.310848"
                        z3="-0.549479"/>
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                        id="a59"
                        x3="2.126314"
                        y3="-0.721205"
                        z3="-2.398748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
               </bondArray>
               <formula concise="C26H21F6NO5">
                  <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:4.5179,-.4737,-1.1872;6.2267,.325,-.1547;4.8415,-.9588,.8816;3.7561,2.9341,1.935;4.9152,1.2543,2.6068;5.7725,2.6641,1.2273;-3.8113,.6795,.2961;-4.4085,.4054,-1.8307;2.8267,.7601,.7165;1.8238,2.0833,-.7967;-1.6011,-3.7939,-.3962;-4.9071,-.108,3.2985;-2.1096,3.0324,-.6099;-1.1666,1.8687,-.7987;-2.5823,1.8273,-1.3838;-1.8337,4.258,-1.4483;-2.6411,3.379,.76;-.7376,1.0465,.3332;-3.6767,.9106,-1.0144;.5167,.764,.7188;-4.8107,-.2491,.6913;1.7317,1.2868,.1019;-4.495,-1.6696,.2777;-4.857,-.1508,2.1505;-3.1747,-2.0802,.1916;4.0997,1.2367,.3595;-5.5292,-2.5482,-.0119;-2.8919,-3.3626,-.2523;-5.2296,-3.8475,-.3946;4.9384,.0159,-.02;4.6506,2.0245,1.5519;-3.9123,-4.2584,-.535;-.6636,-2.9349,-.9216;-.9594,-2.0538,-1.9563;.6227,-3.022,-.4115;.0529,-1.2601,-2.4761;1.6266,-2.2294,-.9496;1.347,-1.3431,-1.9806;-.4252,2.0135,-1.5717;-2.5781,1.9626,-2.4588;-1.4499,4.0012,-2.4356;-1.0981,4.8964,-.9568;-2.7461,4.8414,-1.5831;-3.6245,3.8439,.6765;-1.9734,4.1076,1.2219;-2.7241,2.5408,1.4451;-1.5098,.6191,.9588;.6548,.1235,1.5793;-5.7937,.0439,.3083;-2.3651,-1.4079,.4436;4.0688,1.9113,-.5032;-6.5587,-2.2202,.0533;-6.0294,-4.5403,-.6177;-3.6783,-5.2611,-.8684;-1.9609,-1.9806,-2.3609;.8381,-3.7112,.3949;-.1769,-.5733,-3.2802;2.6275,-2.3108,-.5495;2.1263,-.7212,-2.3987;</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">2093</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">278</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1472</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4497.0090457021 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.710e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.520 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">0.408 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.946 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="4.51793894"
                                 y3="-0.4736702"
                                 z3="-1.18716986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.22673644"
                                 y3="0.32499925"
                                 z3="-0.15472243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.84148126"
                                 y3="-0.95878122"
                                 z3="0.88158893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.75604972"
                                 y3="2.93407631"
                                 z3="1.93504608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.91522945"
                                 y3="1.2543003"
                                 z3="2.60680357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="5.77246167"
                                 y3="2.66414235"
                                 z3="1.22732521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.81131899"
                                 y3="0.67951256"
                                 z3="0.29612415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.40846525"
                                 y3="0.40542489"
                                 z3="-1.8306851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.82667876"
                                 y3="0.76012325"
                                 z3="0.71647136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.82379335"
                                 y3="2.08331533"
                                 z3="-0.79668123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.60109981"
                                 y3="-3.79385742"
                                 z3="-0.39623139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.90711201"
                                 y3="-0.1079985"
                                 z3="3.29854809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.10962113"
                                 y3="3.03242323"
                                 z3="-0.60993656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.1666401"
                                 y3="1.86874769"
                                 z3="-0.79865794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.58234095"
                                 y3="1.82728293"
                                 z3="-1.38376731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.83367824"
                                 y3="4.25801762"
                                 z3="-1.44825351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.64114895"
                                 y3="3.37895549"
                                 z3="0.76004152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.73758282"
                                 y3="1.04647126"
                                 z3="0.33318819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.67672354"
                                 y3="0.91058957"
                                 z3="-1.01435228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.51665055"
                                 y3="0.76397404"
                                 z3="0.7187591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.81068048"
                                 y3="-0.24905765"
                                 z3="0.69133573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.73165393"
                                 y3="1.28682551"
                                 z3="0.10186012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.4949824"
                                 y3="-1.66961278"
                                 z3="0.27774783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.85704887"
                                 y3="-0.15076228"
                                 z3="2.15054916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.17467622"
                                 y3="-2.08024577"
                                 z3="0.19158226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.09969771"
                                 y3="1.2367111"
                                 z3="0.3594804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.52923416"
                                 y3="-2.54823572"
                                 z3="-0.01194688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.89191985"
                                 y3="-3.36259903"
                                 z3="-0.25232075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.22955748"
                                 y3="-3.84749868"
                                 z3="-0.39460067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.93839851"
                                 y3="0.01587756"
                                 z3="-0.01998701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.65057825"
                                 y3="2.02447199"
                                 z3="1.5518703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.91230623"
                                 y3="-4.25840855"
                                 z3="-0.53502892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.66361165"
                                 y3="-2.93490324"
                                 z3="-0.92161038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.95937376"
                                 y3="-2.05377053"
                                 z3="-1.95629478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.62265853"
                                 y3="-3.02199204"
                                 z3="-0.41145052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.0529339"
                                 y3="-1.2600764"
                                 z3="-2.47613836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.62655382"
                                 y3="-2.22944041"
                                 z3="-0.9496494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.34701128"
                                 y3="-1.3430569"
                                 z3="-1.98060026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.42515761"
                                 y3="2.01350094"
                                 z3="-1.57173766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.57810993"
                                 y3="1.96263648"
                                 z3="-2.45882696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.44991057"
                                 y3="4.00117539"
                                 z3="-2.43555987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.09814349"
                                 y3="4.89644767"
                                 z3="-0.95682339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.74607346"
                                 y3="4.84135637"
                                 z3="-1.58308141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.62446292"
                                 y3="3.84394193"
                                 z3="0.67653102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.97337159"
                                 y3="4.10755594"
                                 z3="1.2218602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.72409233"
                                 y3="2.54085021"
                                 z3="1.44513267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.50981924"
                                 y3="0.61912692"
                                 z3="0.95881332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.65483568"
                                 y3="0.12345343"
                                 z3="1.57927652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.79368555"
                                 y3="0.04391894"
                                 z3="0.3083391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.36510192"
                                 y3="-1.40788694"
                                 z3="0.44357051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.06880806"
                                 y3="1.9112804"
                                 z3="-0.50320645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.5587122"
                                 y3="-2.22016559"
                                 z3="0.05326495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.0294003"
                                 y3="-4.54025756"
                                 z3="-0.61769471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.67825385"
                                 y3="-5.26108455"
                                 z3="-0.86839209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.96094466"
                                 y3="-1.98055657"
                                 z3="-2.36085485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.8380812"
                                 y3="-3.7112487"
                                 z3="0.39489464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.1768607"
                                 y3="-0.57334213"
                                 z3="-3.28018297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.62748169"
                                 y3="-2.3108482"
                                 z3="-0.5494789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.12631419"
                                 y3="-0.72120504"
                                 z3="-2.39874795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a58" order="S"/>
                           <bond atomRefs2="a38 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H21F6NO5">
                           <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:4.5179,-.4737,-1.1872;6.2267,.325,-.1547;4.8415,-.9588,.8816;3.756,2.9341,1.935;4.9152,1.2543,2.6068;5.7725,2.6641,1.2273;-3.8113,.6795,.2961;-4.4085,.4054,-1.8307;2.8267,.7601,.7165;1.8238,2.0833,-.7967;-1.6011,-3.7939,-.3962;-4.9071,-.108,3.2985;-2.1096,3.0324,-.6099;-1.1666,1.8687,-.7987;-2.5823,1.8273,-1.3838;-1.8337,4.258,-1.4483;-2.6411,3.379,.76;-.7376,1.0465,.3332;-3.6767,.9106,-1.0144;.5167,.764,.7188;-4.8107,-.2491,.6913;1.7317,1.2868,.1019;-4.495,-1.6696,.2777;-4.857,-.1508,2.1505;-3.1747,-2.0802,.1916;4.0997,1.2367,.3595;-5.5292,-2.5482,-.0119;-2.8919,-3.3626,-.2523;-5.2296,-3.8475,-.3946;4.9384,.0159,-.02;4.6506,2.0245,1.5519;-3.9123,-4.2584,-.535;-.6636,-2.9349,-.9216;-.9594,-2.0538,-1.9563;.6227,-3.022,-.4115;.0529,-1.2601,-2.4761;1.6266,-2.2294,-.9496;1.347,-1.3431,-1.9806;-.4252,2.0135,-1.5717;-2.5781,1.9626,-2.4588;-1.4499,4.0012,-2.4356;-1.0981,4.8964,-.9568;-2.7461,4.8414,-1.5831;-3.6245,3.8439,.6765;-1.9734,4.1076,1.2219;-2.7241,2.5409,1.4451;-1.5098,.6191,.9588;.6548,.1235,1.5793;-5.7937,.0439,.3083;-2.3651,-1.4079,.4436;4.0688,1.9113,-.5032;-6.5587,-2.2202,.0533;-6.0294,-4.5403,-.6177;-3.6783,-5.2611,-.8684;-1.9609,-1.9806,-2.3609;.8381,-3.7112,.3949;-.1769,-.5733,-3.2802;2.6275,-2.3108,-.5495;2.1263,-.7212,-2.3987;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        z3="-1.18717"/>
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                        z3="-0.154722"/>
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                        x3="4.841481"
                        y3="-0.958781"
                        z3="0.881589"/>
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                        x3="3.75605"
                        y3="2.934076"
                        z3="1.935046"/>
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                        id="a5"
                        x3="4.915229"
                        y3="1.2543"
                        z3="2.606804"/>
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                        id="a6"
                        x3="5.772462"
                        y3="2.664142"
                        z3="1.227325"/>
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                        id="a7"
                        x3="-3.811319"
                        y3="0.679513"
                        z3="0.296124"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.408465"
                        y3="0.405425"
                        z3="-1.830685"/>
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                        x3="2.826679"
                        y3="0.760123"
                        z3="0.716471"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.823793"
                        y3="2.083315"
                        z3="-0.796681"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.6011"
                        y3="-3.793857"
                        z3="-0.396231"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.907112"
                        y3="-0.107998"
                        z3="3.298548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.109621"
                        y3="3.032423"
                        z3="-0.609937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.16664"
                        y3="1.868748"
                        z3="-0.798658"/>
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                        id="a15"
                        x3="-2.582341"
                        y3="1.827283"
                        z3="-1.383767"/>
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                        id="a16"
                        x3="-1.833678"
                        y3="4.258018"
                        z3="-1.448254"/>
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                        id="a17"
                        x3="-2.641149"
                        y3="3.378955"
                        z3="0.760042"/>
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                        id="a18"
                        x3="-0.737583"
                        y3="1.046471"
                        z3="0.333188"/>
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                        id="a19"
                        x3="-3.676724"
                        y3="0.91059"
                        z3="-1.014352"/>
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                        id="a20"
                        x3="0.516651"
                        y3="0.763974"
                        z3="0.718759"/>
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                        id="a21"
                        x3="-4.81068"
                        y3="-0.249058"
                        z3="0.691336"/>
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                        id="a22"
                        x3="1.731654"
                        y3="1.286826"
                        z3="0.10186"/>
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                        id="a23"
                        x3="-4.494982"
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                        id="a24"
                        x3="-4.857049"
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                        id="a25"
                        x3="-3.174676"
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                        id="a26"
                        x3="4.099698"
                        y3="1.236711"
                        z3="0.35948"/>
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                        id="a27"
                        x3="-5.529234"
                        y3="-2.548236"
                        z3="-0.011947"/>
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                        id="a28"
                        x3="-2.89192"
                        y3="-3.362599"
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                        id="a29"
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                        x3="-0.959374"
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                        x3="0.052934"
                        y3="-1.260076"
                        z3="-2.476138"/>
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                        id="a37"
                        x3="1.626554"
                        y3="-2.22944"
                        z3="-0.949649"/>
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                        id="a38"
                        x3="1.347011"
                        y3="-1.343057"
                        z3="-1.9806"/>
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                        id="a39"
                        x3="-0.425158"
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                        id="a40"
                        x3="-2.57811"
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                        z3="-2.458827"/>
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                        id="a41"
                        x3="-1.449911"
                        y3="4.001175"
                        z3="-2.43556"/>
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                        x3="-1.098143"
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                        z3="-0.956823"/>
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                        id="a43"
                        x3="-2.746073"
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                        z3="-1.583081"/>
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                        id="a44"
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                        z3="1.445133"/>
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                        z3="0.958813"/>
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                        id="a48"
                        x3="0.654836"
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                        id="a49"
                        x3="-5.793686"
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                        id="a50"
                        x3="-2.365102"
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                        z3="0.443571"/>
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                        id="a51"
                        x3="4.068808"
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                        z3="-0.503206"/>
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                        id="a52"
                        x3="-6.558712"
                        y3="-2.220166"
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                  <atom elementType="H"
                        id="a53"
                        x3="-6.0294"
                        y3="-4.540258"
                        z3="-0.617695"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.678254"
                        y3="-5.261085"
                        z3="-0.868392"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.960945"
                        y3="-1.980557"
                        z3="-2.360855"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.838081"
                        y3="-3.711249"
                        z3="0.394895"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.176861"
                        y3="-0.573342"
                        z3="-3.280183"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.627482"
                        y3="-2.310848"
                        z3="-0.549479"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.126314"
                        y3="-0.721205"
                        z3="-2.398748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
               </bondArray>
               <formula concise="C26H21F6NO5">
                  <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:4.5179,-.4737,-1.1872;6.2267,.325,-.1547;4.8415,-.9588,.8816;3.7561,2.9341,1.935;4.9152,1.2543,2.6068;5.7725,2.6641,1.2273;-3.8113,.6795,.2961;-4.4085,.4054,-1.8307;2.8267,.7601,.7165;1.8238,2.0833,-.7967;-1.6011,-3.7939,-.3962;-4.9071,-.108,3.2985;-2.1096,3.0324,-.6099;-1.1666,1.8687,-.7987;-2.5823,1.8273,-1.3838;-1.8337,4.258,-1.4483;-2.6411,3.379,.76;-.7376,1.0465,.3332;-3.6767,.9106,-1.0144;.5167,.764,.7188;-4.8107,-.2491,.6913;1.7317,1.2868,.1019;-4.495,-1.6696,.2777;-4.857,-.1508,2.1505;-3.1747,-2.0802,.1916;4.0997,1.2367,.3595;-5.5292,-2.5482,-.0119;-2.8919,-3.3626,-.2523;-5.2296,-3.8475,-.3946;4.9384,.0159,-.02;4.6506,2.0245,1.5519;-3.9123,-4.2584,-.535;-.6636,-2.9349,-.9216;-.9594,-2.0538,-1.9563;.6227,-3.022,-.4115;.0529,-1.2601,-2.4761;1.6266,-2.2294,-.9496;1.347,-1.3431,-1.9806;-.4252,2.0135,-1.5717;-2.5781,1.9626,-2.4588;-1.4499,4.0012,-2.4356;-1.0981,4.8964,-.9568;-2.7461,4.8414,-1.5831;-3.6245,3.8439,.6765;-1.9734,4.1076,1.2219;-2.7241,2.5408,1.4451;-1.5098,.6191,.9588;.6548,.1235,1.5793;-5.7937,.0439,.3083;-2.3651,-1.4079,.4436;4.0688,1.9113,-.5032;-6.5587,-2.2202,.0533;-6.0294,-4.5403,-.6177;-3.6783,-5.2611,-.8684;-1.9609,-1.9806,-2.3609;.8381,-3.7112,.3949;-.1769,-.5733,-3.2802;2.6275,-2.3108,-.5495;2.1263,-.7212,-2.3987;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3501</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3322.8451</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1858.3151</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2033.57281109</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4497.00904570</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6530.58185679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11739.46822852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5208.88637173</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04692950</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4059.29826801</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2025.72545692</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00387385</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">138.999904840079</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">138.999904840079</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">277.999809680158</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.490568944503</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1472">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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72.6244 72.8069 72.8214 73.1626 73.2724 73.4772 73.6414 73.7115 74.0579 74.2538 74.3938 74.5259 74.7802 74.9708 75.1758 75.2490 75.4504 75.6577 75.6788 75.8929 75.9130 76.1002 76.3500 76.4060 76.6159 76.7282 76.9718 77.0348 77.2342 77.4131 77.4597 77.6561 77.7641 77.8992 77.9934 78.2952 78.4021 78.5183 78.6533 78.8315 78.8715 78.9292 79.0615 79.0982 79.2343 79.3790 79.4954 79.6387 79.7978 79.8497 79.9113 80.1175 80.2332 80.2926 80.4361 80.5393 80.6388 80.8765 80.9483 80.9909 81.1392 81.3029 81.4119 81.4885 81.7844 81.8904 81.9836 82.0924 82.2135 82.3541 82.4506 82.4663 82.6883 82.7247 82.8266 82.9033 83.0245 83.1713 83.3547 83.4691 83.5529 83.6912 83.8403 83.8970 84.0158 84.1182 84.3087 84.3301 84.4489 84.5484 84.6157 84.7789 84.8950 84.9613 85.0707 85.1959 85.2876 85.3825 85.5440 85.6345 85.6960 85.8716 85.9077 86.0366 86.0862 86.1706 86.3241 86.4129 86.4584 86.5748 86.6608 86.6844 86.8211 86.8846 87.0565 87.0763 87.1820 87.2089 87.3853 87.4634 87.6611 87.7615 87.7807 87.8467 87.9224 88.0955 88.1492 88.3073 88.3468 88.4914 88.5501 88.7330 88.7892 88.8894 88.9335 89.1404 89.1905 89.3047 89.3839 89.4990 89.6522 89.7241 89.7997 89.8960 90.0967 90.2344 90.2371 90.3840 90.5294 90.6271 90.7901 90.9425 91.0028 91.0644 91.1934 91.2493 91.3816 91.4789 91.4966 91.6629 91.7737 91.9119 92.0961 92.2441 92.2962 92.4232 92.5225 92.5617 92.6373 92.8285 92.8863 92.9908 93.0544 93.1170 93.1329 93.2303 93.4285 93.4949 93.5616 93.6588 93.7289 93.8931 93.9273 93.9744 94.0150 94.3534 94.4158 94.6007 94.6717 94.7401 94.7969 94.9971 95.1996 95.3818 95.4392 95.5738 95.6327 95.7774 95.8522 95.8848 96.0569 96.1726 96.2849 96.4285 96.4788 96.7408 96.8350 96.9014 96.9414 96.9876 97.1431 97.2583 97.3079 97.4322 97.5091 97.6123 97.8565 97.9680 98.0059 98.1241 98.4124 98.5609 98.6897 98.7752 98.9638 99.0743 99.1619 99.2814 99.4236 99.4441 99.6240 99.6898 99.8238 99.9592 100.0605 100.1369 100.5213 100.5685 100.6771 100.7765 100.8736 101.1662 101.2221 101.3569 101.5498 101.5863 101.6894 101.8319 102.0468 102.2696 102.3660 102.5867 102.8324 102.8581 103.0198 103.1132 103.1456 103.3747 103.6773 103.9534 104.0381 104.1124 104.2102 104.3800 104.4962 104.6858 104.7509 104.8649 104.9584 105.1207 105.1694 105.3054 105.3255 105.6011 105.6678 105.8671 105.9945 106.0662 106.1193 106.1818 106.2700 106.3898 106.6241 106.7872 106.9278 106.9626 107.1473 107.2339 107.2978 107.3967 107.5116 107.6048 107.6815 107.7718 108.1625 108.2727 108.4301 108.7186 108.8219 108.9045 108.9530 109.1491 109.2236 109.4053 109.4931 109.5552 109.7461 109.8251 109.9703 110.0640 110.1968 110.2776 110.3116 110.3381 110.5319 110.6479 110.8684 110.9366 111.0191 111.1997 111.4132 111.4419 111.4666 111.6268 111.7233 111.8169 111.9435 111.9940 112.1978 112.2563 112.4613 112.8236 113.0290 113.1578 113.2981 113.4307 113.5116 113.7305 113.8073 113.9753 114.1191 114.2349 114.3426 114.5500 114.7460 114.9260 115.0566 115.2013 115.2704 115.4310 115.4677 115.6335 115.7923 115.8260 116.0446 116.1463 116.3134 116.3968 116.5030 116.5958 116.7754 116.8781 117.0408 117.2152 117.4089 117.4290 117.4726 117.7200 117.8720 117.9522 118.0956 118.1147 118.2201 118.3452 118.3700 118.5923 118.6371 118.8842 118.9650 118.9873 119.1799 119.3456 119.4881 119.5463 119.6643 119.8187 119.9003 119.9908 120.2381 120.4223 120.6243 120.6968 120.8707 121.0329 121.1161 121.2790 121.5500 121.7542 121.8760 121.9524 122.3089 122.3348 122.5951 122.9044 123.0641 123.2008 123.3458 123.4739 123.6242 124.0500 124.1887 124.1987 124.5299 124.7482 124.8949 125.5391 125.7101 125.8906 126.0920 126.1058 126.3635 126.4724 126.6317 126.7746 127.0356 127.3319 127.3938 127.7655 127.8469 127.9544 128.9357 128.9557 129.0467 129.3829 129.4843 129.6880 129.7389 129.8757 130.1287 130.2242 130.2769 130.3984 130.7655 130.9183 130.9450 131.3147 131.4782 131.5861 131.7295 131.8512 132.0139 132.0418 132.2889 132.3459 132.5163 132.7652 133.1595 133.2063 133.3122 133.5098 133.6771 134.0866 134.4040 134.7593 134.9033 135.0580 135.2408 135.4504 135.6289 135.7730 136.0308 136.6583 136.8000 137.0267 137.2416 137.3953 138.1663 138.3542 138.3639 138.5074 138.8680 138.9767 139.0416 139.3083 139.3857 139.6368 139.7661 139.8196 140.0915 140.4412 140.6794 140.8455 141.2675 141.6137 141.7030 141.8896 142.0786 142.2503 142.5795 142.7734 143.4230 143.4921 143.7160 144.2058 144.6383 144.7561 144.8322 144.8794 145.0681 145.2301 145.3742 145.4128 145.4959 145.7974 145.8949 146.1748 146.3966 146.5742 146.7775 147.1397 147.1726 147.5061 147.6917 147.9153 148.2069 148.2326 148.4699 148.5025 149.0181 149.1994 149.3830 149.5264 149.7645 149.8294 149.9196 150.0780 150.6112 150.7306 151.2279 151.3858 151.6763 151.7545 152.1140 152.3423 152.4917 152.7815 153.0418 153.2714 153.3973 153.7213 153.8353 154.3082 154.8356 155.0325 155.2595 155.3417 155.5466 155.8756 156.2574 156.4871 156.6938 157.3137 157.4347 157.5622 157.9173 158.4124 158.6653 159.1375 159.2884 159.3974 159.6342 160.2738 160.5040 160.9280 161.4184 161.6531 161.8635 162.0700 162.7880 163.2373 163.5465 164.3881 165.4189 166.0617 166.2524 166.7016 168.0359 168.5366 169.9002 170.2990 171.3076 171.5928 172.0717 172.5305 172.6994 173.3195 174.8840 175.8412 176.5398 177.3334 177.7772 177.9807 178.4434 179.1599 180.5778 182.0485 182.8961 183.5817 185.6357 186.6010 187.1327 187.1512 187.4075 187.6267 187.7461 188.2008 188.2136 188.2634 188.3005 188.3260 188.3973 188.4187 188.4533 188.5619 188.5907 188.6724 188.7597 188.7883 188.8027 189.0216 189.0712 189.1998 189.4515 189.5886 191.5763 191.8162 192.0791 192.1258 192.2359 192.6292 192.6671 193.1560 193.2227 193.5845 194.3837 194.5721 194.7139 194.8711 194.9879 195.5179 196.1889 196.3097 196.4944 196.5430 198.2896 199.1982 202.1811 202.3367 202.7038 202.9278 203.0937 203.3399 203.5539 204.1166 206.1208 206.4703 206.6172 207.2349 207.7165 208.1094 209.2201 210.0059 210.6395 210.8167 227.4164 228.0766 228.3243 228.3609 228.6181 228.8712 232.4635 232.6382 232.7351 233.0166 234.5936 235.6771 238.8342 239.0211 240.6690 241.3352 241.4598 241.8334 243.9499 244.4699 245.3820 245.6672 246.7283 246.9698 247.3307 248.2943 250.1582 250.3690 250.7888 251.8287 621.0456 621.5688 623.8802 624.2503 626.4253 628.2821 630.9807 632.2755 632.4201 632.6745 633.4393 634.1197 634.9221 635.9521 636.6799 637.6401 638.0559 638.5014 640.8035 641.8951 642.8124 647.1483 648.0600 650.9852 657.6511 658.6171 877.2548 1200.2693 1200.6331 1212.9783 1213.7355 1214.9302 1558.3133 1558.5725 1560.2808 1561.3445 1561.4885 1565.8421</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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="59">-0.166600 -0.163838 -0.168475 -0.165476 -0.164310 -0.163809 -0.270046 -0.459808 -0.276287 -0.446818 -0.338119 -0.096912 0.124117 -0.005492 -0.094760 -0.264372 -0.264343 -0.149446 0.415859 -0.298191 0.364500 0.486251 0.032092 -0.217171 -0.191991 0.053207 -0.223271 0.246875 -0.107341 0.492986 0.478544 -0.235401 0.299610 -0.191606 -0.255141 -0.163560 -0.125338 -0.154809 0.119298 0.106703 0.092670 0.097711 0.098904 0.108875 0.100197 0.091403 0.177992 0.142395 0.153146 0.165488 0.146842 0.148632 0.162687 0.150658 0.152875 0.145743 0.159955 0.154162 0.152351</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="59">9.1666 9.1638 9.1685 9.1655 9.1643 9.1638 8.2700 8.4598 8.2763 8.4468 8.3381 7.0969 5.8759 6.0055 6.0948 6.2644 6.2643 6.1494 5.5841 6.2982 5.6355 5.5137 5.9679 6.2172 6.1920 5.9468 6.2233 5.7531 6.1073 5.5070 5.5215 6.2354 5.7004 6.1916 6.2551 6.1636 6.1253 6.1548 0.8807 0.8933 0.9073 0.9023 0.9011 0.8911 0.8998 0.9086 0.8220 0.8576 0.8469 0.8345 0.8532 0.8514 0.8373 0.8493 0.8471 0.8543 0.8400 0.8458 0.8476</array>
                     <array dataType="xsd:double" dictRef="o:za" size="59">9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="59">-0.1666 -0.1638 -0.1685 -0.1655 -0.1643 -0.1638 -0.2700 -0.4598 -0.2763 -0.4468 -0.3381 -0.0969 0.1241 -0.0055 -0.0948 -0.2644 -0.2643 -0.1494 0.4159 -0.2982 0.3645 0.4863 0.0321 -0.2172 -0.1920 0.0532 -0.2233 0.2469 -0.1073 0.4930 0.4785 -0.2354 0.2996 -0.1916 -0.2551 -0.1636 -0.1253 -0.1548 0.1193 0.1067 0.0927 0.0977 0.0989 0.1089 0.1002 0.0914 0.1780 0.1424 0.1531 0.1655 0.1468 0.1486 0.1627 0.1507 0.1529 0.1457 0.1600 0.1542 0.1524</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">1.1401 1.1532 1.1430 1.1468 1.1496 1.1498 2.1273 2.0343 2.1063 2.0438 2.0789 3.1046 3.8033 3.6797 3.9366 3.9095 3.9100 3.7860 4.1025 3.9050 3.7630 4.0715 3.5628 4.0705 3.9250 3.8677 3.9977 3.7758 3.8746 4.4685 4.5007 4.0072 3.6624 3.8438 4.0340 3.8900 3.8233 3.7983 1.0246 1.0235 1.0059 1.0025 1.0010 1.0005 1.0013 1.0066 0.9741 1.0127 1.0125 1.0000 1.0457 1.0006 0.9872 1.0037 1.0043 1.0093 0.9913 1.0056 1.0070</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">1.1401 1.1532 1.1430 1.1468 1.1496 1.1498 2.1273 2.0343 2.1063 2.0438 2.0789 3.1046 3.8033 3.6797 3.9366 3.9095 3.9100 3.7860 4.1025 3.9050 3.7630 4.0715 3.5628 4.0705 3.9250 3.8677 3.9977 3.7758 3.8746 4.4685 4.5007 4.0072 3.6624 3.8438 4.0340 3.8900 3.8233 3.7983 1.0246 1.0235 1.0059 1.0025 1.0010 1.0005 1.0013 1.0066 0.9741 1.0127 1.0125 1.0000 1.0457 1.0006 0.9872 1.0037 1.0043 1.0093 0.9913 1.0056 1.0070</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="59">-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="61">1.1123 1.1466 1.1216 1.1345 1.1384 1.1424 1.1319 0.8901 1.8549 1.0850 0.8973 1.8592 0.9523 0.9300 3.0468 0.8724 0.9584 0.9352 0.9465 0.8765 0.9212 1.0063 1.0310 1.0064 0.9833 0.9948 0.9891 0.9901 0.9893 0.9861 1.7688 0.9678 1.0466 1.0026 0.8799 0.9454 0.9801 1.3110 1.3763 1.3941 0.9559 0.9750 0.9775 0.9587 1.4303 0.9892 1.3971 1.4193 0.9816 0.9826 1.3264 1.3951 1.3944 0.9812 1.4421 0.9944 1.3990 0.9905 1.3362 0.9814 0.9861</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 29 1 29 2 29 3 30 4 30 5 30 6 18 6 20 7 18 8 21 8 25 9 21 10 27 10 32 11 23 12 13 12 14 12 15 12 16 13 14 13 17 13 38 14 18 14 39 15 40 15 41 15 42 16 43 16 44 16 45 17 19 17 46 19 21 19 47 20 22 20 23 20 48 22 24 22 26 24 27 24 49 25 29 25 30 25 50 26 28 26 51 27 31 28 31 28 52 31 53 32 33 32 34 33 35 33 54 34 36 34 55 35 37 35 56 36 37 36 57 37 58</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.039355856</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2033.612166947953</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-60.27917 59.36200 -0.91717 2.20396 -1.42029 0.78367 -16.81421 15.59530 -1.21891</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.71495</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.35907</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
