<?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>
                  <atom elementType="F"
                        id="a1"
                        x3="3.175704"
                        y3="-0.418715"
                        z3="-2.843683"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.633303"
                        y3="1.042567"
                        z3="-3.168516"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.664076"
                        y3="1.473278"
                        z3="-3.744604"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.598167"
                        y3="1.895235"
                        z3="0.339024"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.830647"
                        y3="0.019702"
                        z3="-0.682127"/>
                  <atom elementType="F"
                        id="a6"
                        x3="5.472128"
                        y3="1.844526"
                        z3="-1.628192"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.680683"
                        y3="0.762771"
                        z3="-0.166764"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.260182"
                        y3="2.419502"
                        z3="-1.554468"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.258622"
                        y3="0.878932"
                        z3="-0.538108"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.900324"
                        y3="2.666552"
                        z3="-0.489221"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.43456"
                        y3="-3.921555"
                        z3="0.956485"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.290267"
                        y3="-1.295311"
                        z3="-0.493402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.564458"
                        y3="2.878566"
                        z3="2.015179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.192458"
                        y3="2.573579"
                        z3="1.516301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.279487"
                        y3="2.971574"
                        z3="0.524307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.751279"
                        y3="4.213102"
                        z3="2.698453"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.458359"
                        y3="1.803872"
                        z3="2.583634"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.614216"
                        y3="1.215265"
                        z3="1.564146"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.798592"
                        y3="2.054332"
                        z3="-0.503856"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.460131"
                        y3="0.773923"
                        z3="0.901697"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.981225"
                        y3="-0.244997"
                        z3="-1.124186"/>
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                        id="a22"
                        x3="1.178025"
                        y3="1.567767"
                        z3="-0.088592"/>
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                        id="a23"
                        x3="-1.850011"
                        y3="-1.239662"
                        z3="-1.1012"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.271451"
                        y3="-0.839596"
                        z3="-0.764838"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.726926"
                        y3="-2.146633"
                        z3="-0.054988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.133618"
                        y3="1.507699"
                        z3="-1.43739"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.880959"
                        y3="-1.161341"
                        z3="-2.090783"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.614388"
                        y3="-2.975625"
                        z3="-0.005709"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.218425"
                        y3="-2.005838"
                        z3="-2.034509"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.910956"
                        y3="0.886798"
                        z3="-2.817696"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.533066"
                        y3="1.305599"
                        z3="-0.85475"/>
                  <atom elementType="C"
                        id="a32"
                        x3="0.360797"
                        y3="-2.906947"
                        z3="-0.994306"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.95742"
                        y3="-3.748901"
                        z3="2.211655"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.735105"
                        y3="-2.585804"
                        z3="2.937506"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.663585"
                        y3="-4.806769"
                        z3="2.762825"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.243304"
                        y3="-2.483518"
                        z3="4.22382"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-2.153951"
                        y3="-4.696879"
                        z3="4.0568"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.953235"
                        y3="-3.535249"
                        z3="4.788588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.457172"
                        y3="3.361688"
                        z3="1.645295"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.197697"
                        y3="3.979589"
                        z3="0.135611"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.512929"
                        y3="4.13213"
                        z3="3.760689"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.783982"
                        y3="4.555494"
                        z3="2.613218"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.107632"
                        y3="4.983954"
                        z3="2.272793"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.311742"
                        y3="1.744721"
                        z3="3.663739"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.289763"
                        y3="0.808451"
                        z3="2.181406"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.506287"
                        y3="2.054013"
                        z3="2.410496"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.07282"
                        y3="0.511779"
                        z3="2.251205"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.819469"
                        y3="-0.231876"
                        z3="1.077204"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.085251"
                        y3="0.180963"
                        z3="-2.125895"/>
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                        id="a50"
                        x3="-2.493092"
                        y3="-2.206588"
                        z3="0.709711"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.949252"
                        y3="2.585581"
                        z3="-1.518591"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.985955"
                        y3="-0.450066"
                        z3="-2.899955"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.970529"
                        y3="-1.966146"
                        z3="-2.809479"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.219962"
                        y3="-3.56429"
                        z3="-0.947669"/>
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                        id="a55"
                        x3="-0.164926"
                        y3="-1.769832"
                        z3="2.510954"/>
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                        id="a56"
                        x3="-1.820979"
                        y3="-5.709595"
                        z3="2.186098"/>
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                        id="a57"
                        x3="-1.074068"
                        y3="-1.57636"
                        z3="4.789616"/>
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                        id="a58"
                        x3="-2.701364"
                        y3="-5.524599"
                        z3="4.488755"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.34352"
                        y3="-3.450446"
                        z3="5.794151"/>
               </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 a22" order="S"/>
                  <bond atomRefs2="a9 a26" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a23 a27" 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 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a38" 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:3.1757,-.4187,-2.8437;1.6333,1.0426,-3.1685;3.6641,1.4733,-3.7446;4.5982,1.8952,.339;4.8306,.0197,-.6821;5.4721,1.8445,-1.6282;-2.6807,.7628,-.1668;-3.2602,2.4195,-1.5545;2.2586,.8789,-.5381;.9003,2.6666,-.4892;-.4346,-3.9216,.9565;-5.2903,-1.2953,-.4934;-2.5645,2.8786,2.0152;-1.1925,2.5736,1.5163;-2.2795,2.9716,.5243;-2.7513,4.2131,2.6985;-3.4584,1.8039,2.5836;-.6142,1.2153,1.5641;-2.7986,2.0543,-.5039;.4601,.7739,.9017;-2.9812,-.245,-1.1242;1.178,1.5678,-.0886;-1.85,-1.2397,-1.1012;-4.2715,-.8396,-.7648;-1.7269,-2.1466,-.055;3.1336,1.5077,-1.4374;-.881,-1.1613,-2.0908;-.6144,-2.9756,-.0057;.2184,-2.0058,-2.0345;2.911,.8868,-2.8177;4.5331,1.3056,-.8548;.3608,-2.9069,-.9943;-.9574,-3.7489,2.2117;-.7351,-2.5858,2.9375;-1.6636,-4.8068,2.7628;-1.2433,-2.4835,4.2238;-2.154,-4.6969,4.0568;-1.9532,-3.5352,4.7886;-.4572,3.3617,1.6453;-2.1977,3.9796,.1356;-2.5129,4.1321,3.7607;-3.784,4.5555,2.6132;-2.1076,4.984,2.2728;-3.3117,1.7447,3.6637;-3.2898,.8085,2.1814;-4.5063,2.054,2.4105;-1.0728,.5118,2.2512;.8195,-.2319,1.0772;-3.0853,.181,-2.1259;-2.4931,-2.2066,.7097;2.9493,2.5856,-1.5186;-.986,-.4501,-2.9;.9705,-1.9661,-2.8095;1.22,-3.5643,-.9477;-.1649,-1.7698,2.511;-1.821,-5.7096,2.1861;-1.0741,-1.5764,4.7896;-2.7014,-5.5246,4.4888;-2.3435,-3.4504,5.7942;</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">4553.8640061107 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">6.022e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.564 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">0.492 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.065 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.1757042"
                                 y3="-0.41871463"
                                 z3="-2.84368272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.63330253"
                                 y3="1.04256663"
                                 z3="-3.16851562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.66407558"
                                 y3="1.47327788"
                                 z3="-3.74460388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.59816653"
                                 y3="1.89523489"
                                 z3="0.33902365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.83064702"
                                 y3="0.01970239"
                                 z3="-0.68212681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="5.47212815"
                                 y3="1.84452616"
                                 z3="-1.62819232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.68068269"
                                 y3="0.76277101"
                                 z3="-0.16676385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.26018208"
                                 y3="2.41950224"
                                 z3="-1.55446825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.25862227"
                                 y3="0.87893216"
                                 z3="-0.53810802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.90032404"
                                 y3="2.66655192"
                                 z3="-0.48922051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.43455983"
                                 y3="-3.92155507"
                                 z3="0.956485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.29026679"
                                 y3="-1.29531072"
                                 z3="-0.4934015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.56445786"
                                 y3="2.87856609"
                                 z3="2.01517869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.19245844"
                                 y3="2.57357886"
                                 z3="1.51630078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.27948686"
                                 y3="2.97157416"
                                 z3="0.52430688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.75127894"
                                 y3="4.21310197"
                                 z3="2.69845321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.45835937"
                                 y3="1.80387229"
                                 z3="2.583634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.61421591"
                                 y3="1.21526488"
                                 z3="1.56414557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.79859244"
                                 y3="2.05433198"
                                 z3="-0.50385624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.46013073"
                                 y3="0.77392281"
                                 z3="0.90169712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.98122538"
                                 y3="-0.24499686"
                                 z3="-1.12418591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.17802459"
                                 y3="1.56776723"
                                 z3="-0.08859203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.85001088"
                                 y3="-1.23966236"
                                 z3="-1.10119989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.27145115"
                                 y3="-0.83959563"
                                 z3="-0.76483771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.72692558"
                                 y3="-2.14663275"
                                 z3="-0.05498841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.13361838"
                                 y3="1.50769935"
                                 z3="-1.43739031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.88095928"
                                 y3="-1.16134117"
                                 z3="-2.0907828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.61438818"
                                 y3="-2.97562454"
                                 z3="-0.00570937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.21842474"
                                 y3="-2.00583757"
                                 z3="-2.03450879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.91095649"
                                 y3="0.88679849"
                                 z3="-2.81769638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.53306574"
                                 y3="1.3055988"
                                 z3="-0.85475026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.36079674"
                                 y3="-2.90694666"
                                 z3="-0.9943057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.95741966"
                                 y3="-3.74890133"
                                 z3="2.21165501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.73510507"
                                 y3="-2.58580428"
                                 z3="2.9375063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.66358473"
                                 y3="-4.80676889"
                                 z3="2.76282518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.24330361"
                                 y3="-2.48351772"
                                 z3="4.2238196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.15395074"
                                 y3="-4.6968791"
                                 z3="4.0567999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-1.95323529"
                                 y3="-3.53524866"
                                 z3="4.78858807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.457172"
                                 y3="3.36168847"
                                 z3="1.64529512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.19769729"
                                 y3="3.97958893"
                                 z3="0.13561125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.51292892"
                                 y3="4.13212979"
                                 z3="3.7606889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.78398238"
                                 y3="4.5554938"
                                 z3="2.61321778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.10763171"
                                 y3="4.98395434"
                                 z3="2.27279307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.3117419"
                                 y3="1.7447214"
                                 z3="3.66373894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.28976322"
                                 y3="0.80845097"
                                 z3="2.18140578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.50628699"
                                 y3="2.0540125"
                                 z3="2.41049648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.07282"
                                 y3="0.51177867"
                                 z3="2.25120531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.8194692"
                                 y3="-0.23187643"
                                 z3="1.07720441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.08525057"
                                 y3="0.18096299"
                                 z3="-2.12589529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.49309202"
                                 y3="-2.20658764"
                                 z3="0.7097112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.9492516"
                                 y3="2.58558055"
                                 z3="-1.51859114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.98595481"
                                 y3="-0.45006552"
                                 z3="-2.89995458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.97052854"
                                 y3="-1.96614559"
                                 z3="-2.80947927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.21996198"
                                 y3="-3.56429023"
                                 z3="-0.94766892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.16492586"
                                 y3="-1.76983248"
                                 z3="2.51095435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.82097886"
                                 y3="-5.70959525"
                                 z3="2.18609785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.07406779"
                                 y3="-1.57636039"
                                 z3="4.78961588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.70136418"
                                 y3="-5.52459859"
                                 z3="4.48875522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.34352025"
                                 y3="-3.45044603"
                                 z3="5.79415117">
                              <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 a22" order="S"/>
                           <bond atomRefs2="a9 a26" 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 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                           <bond atomRefs2="a23 a27" 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 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a38" 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:3.1757,-.4187,-2.8437;1.6333,1.0426,-3.1685;3.6641,1.4733,-3.7446;4.5982,1.8952,.339;4.8306,.0197,-.6821;5.4721,1.8445,-1.6282;-2.6807,.7628,-.1668;-3.2602,2.4195,-1.5545;2.2586,.8789,-.5381;.9003,2.6666,-.4892;-.4346,-3.9216,.9565;-5.2903,-1.2953,-.4934;-2.5645,2.8786,2.0152;-1.1925,2.5736,1.5163;-2.2795,2.9716,.5243;-2.7513,4.2131,2.6985;-3.4584,1.8039,2.5836;-.6142,1.2153,1.5641;-2.7986,2.0543,-.5039;.4601,.7739,.9017;-2.9812,-.245,-1.1242;1.178,1.5678,-.0886;-1.85,-1.2397,-1.1012;-4.2715,-.8396,-.7648;-1.7269,-2.1466,-.055;3.1336,1.5077,-1.4374;-.881,-1.1613,-2.0908;-.6144,-2.9756,-.0057;.2184,-2.0058,-2.0345;2.911,.8868,-2.8177;4.5331,1.3056,-.8548;.3608,-2.9069,-.9943;-.9574,-3.7489,2.2117;-.7351,-2.5858,2.9375;-1.6636,-4.8068,2.7628;-1.2433,-2.4835,4.2238;-2.154,-4.6969,4.0568;-1.9532,-3.5352,4.7886;-.4572,3.3617,1.6453;-2.1977,3.9796,.1356;-2.5129,4.1321,3.7607;-3.784,4.5555,2.6132;-2.1076,4.984,2.2728;-3.3117,1.7447,3.6637;-3.2898,.8085,2.1814;-4.5063,2.054,2.4105;-1.0728,.5118,2.2512;.8195,-.2319,1.0772;-3.0853,.181,-2.1259;-2.4931,-2.2066,.7097;2.9493,2.5856,-1.5186;-.986,-.4501,-2.9;.9705,-1.9661,-2.8095;1.22,-3.5643,-.9477;-.1649,-1.7698,2.511;-1.821,-5.7096,2.1861;-1.0741,-1.5764,4.7896;-2.7014,-5.5246,4.4888;-2.3435,-3.4504,5.7942;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        y3="-0.418715"
                        z3="-2.843683"/>
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                        y3="1.042567"
                        z3="-3.168516"/>
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                        x3="3.664076"
                        y3="1.473278"
                        z3="-3.744604"/>
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                        x3="4.598167"
                        y3="1.895235"
                        z3="0.339024"/>
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                        id="a5"
                        x3="4.830647"
                        y3="0.019702"
                        z3="-0.682127"/>
                  <atom elementType="F"
                        id="a6"
                        x3="5.472128"
                        y3="1.844526"
                        z3="-1.628192"/>
                  <atom elementType="O"
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                        x3="-2.680683"
                        y3="0.762771"
                        z3="-0.166764"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.260182"
                        y3="2.419502"
                        z3="-1.554468"/>
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                        id="a9"
                        x3="2.258622"
                        y3="0.878932"
                        z3="-0.538108"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.900324"
                        y3="2.666552"
                        z3="-0.489221"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.43456"
                        y3="-3.921555"
                        z3="0.956485"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.290267"
                        y3="-1.295311"
                        z3="-0.493402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.564458"
                        y3="2.878566"
                        z3="2.015179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.192458"
                        y3="2.573579"
                        z3="1.516301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.279487"
                        y3="2.971574"
                        z3="0.524307"/>
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                        id="a16"
                        x3="-2.751279"
                        y3="4.213102"
                        z3="2.698453"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.458359"
                        y3="1.803872"
                        z3="2.583634"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.614216"
                        y3="1.215265"
                        z3="1.564146"/>
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                        id="a19"
                        x3="-2.798592"
                        y3="2.054332"
                        z3="-0.503856"/>
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                        id="a20"
                        x3="0.460131"
                        y3="0.773923"
                        z3="0.901697"/>
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                        id="a21"
                        x3="-2.981225"
                        y3="-0.244997"
                        z3="-1.124186"/>
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                        id="a22"
                        x3="1.178025"
                        y3="1.567767"
                        z3="-0.088592"/>
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                        id="a23"
                        x3="-1.850011"
                        y3="-1.239662"
                        z3="-1.1012"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.271451"
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                        z3="-0.764838"/>
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                        x3="-1.726926"
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                        id="a26"
                        x3="3.133618"
                        y3="1.507699"
                        z3="-1.43739"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.880959"
                        y3="-1.161341"
                        z3="-2.090783"/>
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                        id="a28"
                        x3="-0.614388"
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                        z3="-0.005709"/>
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                        id="a29"
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                        z3="-0.85475"/>
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                        x3="0.360797"
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                        x3="-0.735105"
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                        id="a36"
                        x3="-1.243304"
                        y3="-2.483518"
                        z3="4.22382"/>
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                        id="a37"
                        x3="-2.153951"
                        y3="-4.696879"
                        z3="4.0568"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.953235"
                        y3="-3.535249"
                        z3="4.788588"/>
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                        id="a39"
                        x3="-0.457172"
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                        z3="1.645295"/>
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                        id="a40"
                        x3="-2.197697"
                        y3="3.979589"
                        z3="0.135611"/>
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                        id="a41"
                        x3="-2.512929"
                        y3="4.13213"
                        z3="3.760689"/>
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                        id="a42"
                        x3="-3.783982"
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                        z3="2.613218"/>
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                        id="a43"
                        x3="-2.107632"
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                        z3="2.272793"/>
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                        id="a44"
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                        z3="2.410496"/>
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                        x3="-1.07282"
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                        id="a48"
                        x3="0.819469"
                        y3="-0.231876"
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                        id="a49"
                        x3="-3.085251"
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                        z3="-2.125895"/>
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                        id="a50"
                        x3="-2.493092"
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                        z3="0.709711"/>
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                        id="a51"
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                        z3="-1.518591"/>
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                        id="a52"
                        x3="-0.985955"
                        y3="-0.450066"
                        z3="-2.899955"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.970529"
                        y3="-1.966146"
                        z3="-2.809479"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.219962"
                        y3="-3.56429"
                        z3="-0.947669"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.164926"
                        y3="-1.769832"
                        z3="2.510954"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.820979"
                        y3="-5.709595"
                        z3="2.186098"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.074068"
                        y3="-1.57636"
                        z3="4.789616"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.701364"
                        y3="-5.524599"
                        z3="4.488755"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.34352"
                        y3="-3.450446"
                        z3="5.794151"/>
               </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 a22" order="S"/>
                  <bond atomRefs2="a9 a26" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a23 a27" 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 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a38" 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:3.1757,-.4187,-2.8437;1.6333,1.0426,-3.1685;3.6641,1.4733,-3.7446;4.5982,1.8952,.339;4.8306,.0197,-.6821;5.4721,1.8445,-1.6282;-2.6807,.7628,-.1668;-3.2602,2.4195,-1.5545;2.2586,.8789,-.5381;.9003,2.6666,-.4892;-.4346,-3.9216,.9565;-5.2903,-1.2953,-.4934;-2.5645,2.8786,2.0152;-1.1925,2.5736,1.5163;-2.2795,2.9716,.5243;-2.7513,4.2131,2.6985;-3.4584,1.8039,2.5836;-.6142,1.2153,1.5641;-2.7986,2.0543,-.5039;.4601,.7739,.9017;-2.9812,-.245,-1.1242;1.178,1.5678,-.0886;-1.85,-1.2397,-1.1012;-4.2715,-.8396,-.7648;-1.7269,-2.1466,-.055;3.1336,1.5077,-1.4374;-.881,-1.1613,-2.0908;-.6144,-2.9756,-.0057;.2184,-2.0058,-2.0345;2.911,.8868,-2.8177;4.5331,1.3056,-.8548;.3608,-2.9069,-.9943;-.9574,-3.7489,2.2117;-.7351,-2.5858,2.9375;-1.6636,-4.8068,2.7628;-1.2433,-2.4835,4.2238;-2.154,-4.6969,4.0568;-1.9532,-3.5352,4.7886;-.4572,3.3617,1.6453;-2.1977,3.9796,.1356;-2.5129,4.1321,3.7607;-3.784,4.5555,2.6132;-2.1076,4.984,2.2728;-3.3117,1.7447,3.6637;-3.2898,.8085,2.1814;-4.5063,2.054,2.4105;-1.0728,.5118,2.2512;.8195,-.2319,1.0772;-3.0853,.181,-2.1259;-2.4931,-2.2066,.7097;2.9493,2.5856,-1.5186;-.986,-.4501,-2.9;.9705,-1.9661,-2.8095;1.22,-3.5643,-.9477;-.1649,-1.7698,2.511;-1.821,-5.7096,2.1861;-1.0741,-1.5764,4.7896;-2.7014,-5.5246,4.4888;-2.3435,-3.4504,5.7942;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3466</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3384.8256</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1904.5006</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2033.58483216</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4553.86400611</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6587.44883827</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11853.03970427</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5265.59086600</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04054155</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4059.36499737</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2025.78016522</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385267</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">138.999978975498</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">138.999978975498</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">277.999957950997</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.493752580005</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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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72.7658 72.8911 73.2085 73.3665 73.4895 73.6654 73.7596 74.1664 74.2477 74.3235 74.4146 74.5546 74.9414 75.0493 75.1103 75.1493 75.2841 75.5769 75.7984 75.9799 76.1147 76.2044 76.3103 76.4774 76.5758 76.7219 76.8949 76.9851 77.2327 77.3329 77.3778 77.5460 77.7018 77.7830 77.9244 78.1717 78.2898 78.4345 78.5244 78.6590 78.8372 78.8990 79.0057 79.0314 79.1996 79.3124 79.5060 79.5368 79.5974 79.8556 79.9871 80.1076 80.1446 80.3430 80.5396 80.6355 80.6738 80.9125 80.9884 81.0960 81.1665 81.3494 81.5021 81.5725 81.6742 81.9572 82.0721 82.2124 82.3726 82.4425 82.5158 82.6693 82.7704 82.9294 82.9941 83.0977 83.2793 83.4350 83.4699 83.5762 83.7476 83.9246 83.9482 84.1234 84.2071 84.3015 84.4535 84.5510 84.6458 84.7394 84.8682 84.9414 85.0051 85.0566 85.2134 85.2939 85.3909 85.4439 85.5212 85.6010 85.6915 85.7683 85.8452 85.9301 86.0274 86.2297 86.3050 86.4034 86.4850 86.5334 86.5947 86.7206 86.8642 86.9068 86.9493 87.0898 87.1704 87.2915 87.3628 87.4575 87.5954 87.7004 87.8076 87.8830 88.0050 88.1148 88.1622 88.2287 88.3746 88.4304 88.5753 88.6631 88.7456 88.8394 88.9550 89.0428 89.0807 89.2712 89.3191 89.4360 89.5314 89.6694 89.7191 89.8220 89.8881 90.0284 90.1048 90.2535 90.3573 90.5962 90.6420 90.6910 90.8074 91.0277 91.2886 91.3390 91.4416 91.6239 91.7998 91.8711 91.9565 92.0387 92.1901 92.2509 92.3089 92.4724 92.4895 92.6225 92.6881 92.7775 92.8133 92.8953 92.9663 93.1128 93.2291 93.3175 93.4369 93.4838 93.5758 93.7510 93.9102 93.9831 94.0383 94.1327 94.2088 94.2566 94.4126 94.4961 94.7160 94.7490 94.7820 95.0612 95.0915 95.2696 95.2928 95.3246 95.4673 95.5929 95.7855 95.9324 96.0391 96.0993 96.3073 96.4092 96.4574 96.5932 96.6603 96.7761 96.8997 96.9930 97.1284 97.1957 97.3048 97.4036 97.5716 97.6782 97.7826 97.9922 98.0273 98.1327 98.4303 98.5493 98.6006 98.7375 98.8098 98.9088 98.9623 99.1411 99.2089 99.3723 99.5897 99.6930 99.7860 99.9996 100.0776 100.1601 100.2189 100.3705 100.6976 100.8741 100.9917 101.1811 101.3548 101.4629 101.5602 101.8670 101.9995 102.1425 102.1653 102.2649 102.4035 102.6369 102.8906 103.0128 103.1033 103.1854 103.3346 103.7788 103.8575 103.9371 104.0154 104.2986 104.3599 104.4294 104.6020 104.7429 104.7914 104.8536 105.0348 105.0974 105.3024 105.4158 105.4693 105.5952 105.6363 105.6585 105.7990 105.8698 106.0276 106.0519 106.1481 106.3812 106.4990 106.5364 106.7143 106.8833 106.9883 107.0851 107.2592 107.4318 107.5395 107.7646 107.8642 107.9865 108.0423 108.0819 108.3429 108.4549 108.6788 108.7839 108.8875 108.9568 109.0629 109.2444 109.4204 109.5118 109.7631 109.8116 109.8444 110.0059 110.0711 110.1644 110.4202 110.4603 110.5579 110.6499 110.6963 110.7606 110.9345 111.0628 111.2975 111.4298 111.4421 111.4852 111.6868 111.8478 112.1054 112.1743 112.3627 112.4542 112.6793 112.7334 112.8417 113.0237 113.2228 113.4611 113.5208 113.5896 113.7710 113.7998 113.9777 114.0187 114.2811 114.4036 114.6496 114.7493 114.8876 115.0959 115.1238 115.2329 115.3645 115.6347 115.7333 115.8590 115.9876 116.0294 116.2468 116.3555 116.5442 116.6420 116.7083 116.7506 116.8395 117.1464 117.2869 117.4877 117.7163 117.7478 117.8509 117.9314 118.1967 118.2841 118.3146 118.3908 118.5116 118.5337 118.5684 118.8070 118.8766 118.9591 119.0464 119.1505 119.3247 119.4251 119.5399 119.5836 119.7842 119.9112 120.0495 120.1865 120.4222 120.5389 120.6212 120.9108 121.1313 121.1377 121.2439 121.3896 121.4355 122.0030 122.3030 122.3533 122.7715 122.9309 122.9977 123.3406 123.4063 123.6297 123.8433 124.0081 124.0547 124.1913 124.3314 124.9633 125.1764 125.2819 125.4901 125.8628 126.1343 126.3303 126.6204 126.7114 126.9072 127.0788 127.2240 127.3266 127.4534 127.7157 128.1805 128.2487 128.5535 129.0477 129.2216 129.3507 129.4357 129.4968 129.7015 129.9781 130.0988 130.5464 130.5819 130.6507 130.7349 130.9816 131.0633 131.2083 131.4396 131.5579 131.6563 131.8533 131.9304 132.1422 132.3134 132.5121 132.6876 132.8766 132.9739 133.0255 133.5393 133.6967 133.9292 134.1633 134.4452 134.6837 134.9543 135.0438 135.5424 135.7110 136.1941 136.2769 136.5958 136.8167 137.0338 137.5624 137.8025 137.9465 138.1494 138.2259 138.5137 138.6781 138.7402 138.8751 139.4064 139.4822 139.6527 139.7937 139.9424 140.1886 140.3620 140.7086 141.0814 141.1486 141.4801 141.5883 142.2141 142.4138 142.4667 142.5447 143.0008 143.1020 143.6300 143.7868 144.2833 144.5219 144.7145 144.8136 145.0093 145.0262 145.1024 145.2422 145.3837 145.5270 145.5953 145.8158 146.0778 146.1413 146.3047 146.4209 146.5738 146.9411 147.0381 147.5410 147.7791 148.0540 148.3006 148.4304 148.5522 148.7603 148.9630 149.4203 149.4562 149.7961 149.8610 150.1078 150.1882 150.3884 150.7214 151.0701 151.1357 151.3585 151.5254 151.8466 152.2257 152.2647 152.5641 152.5962 153.0275 153.1932 153.4524 153.7296 154.5023 154.5397 154.8977 155.0774 155.3459 155.6258 155.6844 155.9975 156.3362 156.7165 157.1038 157.3431 157.5806 157.7972 157.8979 158.7693 158.9306 159.1451 159.4262 159.5282 159.7738 160.3557 160.5236 160.7055 161.4038 161.4805 161.7915 162.5144 162.6505 163.4597 164.2836 164.4801 166.3711 166.4885 167.4337 167.9364 168.6990 169.2247 170.5652 171.9326 172.1905 172.4058 172.8395 172.9856 173.2763 174.5176 176.0779 176.8482 176.9542 177.6858 178.0727 178.8407 179.7252 181.1341 182.1141 182.6230 183.9163 185.4123 185.6804 186.5057 187.0534 187.1741 187.3082 187.5587 187.5974 188.0005 188.1974 188.2987 188.3088 188.3218 188.3691 188.4079 188.4198 188.5937 188.6167 188.7030 188.7405 188.7906 188.9469 189.0448 189.2503 189.4759 189.7553 191.6238 191.7381 192.1291 192.1994 192.2443 192.6036 192.7723 193.3334 193.5913 194.1691 194.3325 194.5282 194.8833 194.9139 195.4018 195.7849 196.1982 196.4175 196.5088 196.5571 198.1335 198.4896 201.9914 202.3968 202.6601 202.8871 203.0088 203.4176 203.5090 204.2058 205.6386 206.4363 206.6451 206.9881 207.7099 207.9408 209.1896 210.0122 210.6737 211.0669 227.3647 228.0078 228.2274 228.3235 228.6979 228.9345 232.4124 232.5218 232.6761 232.9951 234.6540 235.8548 238.7763 239.0725 240.3468 241.3416 241.6328 242.0593 244.0349 244.7208 245.3049 245.7022 246.7027 246.9967 247.5339 247.8918 250.1994 250.4804 250.5663 251.7123 618.8922 621.6460 623.9009 624.3120 624.5305 628.3291 631.1972 632.1112 632.4432 632.6316 633.0114 634.3472 634.9525 635.2917 636.7388 637.1669 638.0086 638.4029 640.5751 642.3784 643.2579 646.9286 647.9039 650.9210 657.4830 658.1809 877.6975 1198.2666 1201.0037 1213.5934 1214.9055 1215.1972 1558.2864 1558.6896 1559.9094 1560.7020 1561.9244 1565.3630</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">-0.167309 -0.167503 -0.162227 -0.166001 -0.162657 -0.162765 -0.252474 -0.439017 -0.274940 -0.428568 -0.324819 -0.082917 0.123720 -0.040831 -0.137570 -0.263058 -0.277809 -0.014250 0.421150 -0.318075 0.359650 0.497471 0.055942 -0.229393 -0.224047 0.033078 -0.216590 0.278409 -0.114671 0.492893 0.479721 -0.231204 0.224539 -0.166274 -0.209835 -0.181012 -0.139916 -0.155787 0.111334 0.097744 0.095696 0.099325 0.089994 0.102248 0.079937 0.108074 0.150871 0.133584 0.132185 0.139587 0.148768 0.142700 0.155224 0.145637 0.194491 0.145929 0.155357 0.158064 0.158199</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">9.1673 9.1675 9.1622 9.1660 9.1627 9.1628 8.2525 8.4390 8.2749 8.4286 8.3248 7.0829 5.8763 6.0408 6.1376 6.2631 6.2778 6.0143 5.5789 6.3181 5.6404 5.5025 5.9441 6.2294 6.2240 5.9669 6.2166 5.7216 6.1147 5.5071 5.5203 6.2312 5.7755 6.1663 6.2098 6.1810 6.1399 6.1558 0.8887 0.9023 0.9043 0.9007 0.9100 0.8978 0.9201 0.8919 0.8491 0.8664 0.8678 0.8604 0.8512 0.8573 0.8448 0.8544 0.8055 0.8541 0.8446 0.8419 0.8418</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">-0.1673 -0.1675 -0.1622 -0.1660 -0.1627 -0.1628 -0.2525 -0.4390 -0.2749 -0.4286 -0.3248 -0.0829 0.1237 -0.0408 -0.1376 -0.2631 -0.2778 -0.0143 0.4211 -0.3181 0.3596 0.4975 0.0559 -0.2294 -0.2240 0.0331 -0.2166 0.2784 -0.1147 0.4929 0.4797 -0.2312 0.2245 -0.1663 -0.2098 -0.1810 -0.1399 -0.1558 0.1113 0.0977 0.0957 0.0993 0.0900 0.1022 0.0799 0.1081 0.1509 0.1336 0.1322 0.1396 0.1488 0.1427 0.1552 0.1456 0.1945 0.1459 0.1554 0.1581 0.1582</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">1.1447 1.1415 1.1559 1.1462 1.1509 1.1533 2.1124 2.0738 2.1104 2.0787 2.0895 3.1083 3.7650 3.8068 3.8991 3.9023 3.9063 3.7925 4.1423 3.8866 3.7684 4.1082 3.6476 4.0677 3.9399 3.9048 3.9007 3.7509 3.8356 4.4550 4.5178 4.0109 3.7591 3.8765 3.9897 3.9321 3.8939 3.8862 1.0194 1.0264 1.0021 1.0015 1.0051 1.0002 1.0120 1.0008 0.9760 1.0166 1.0363 1.0114 1.0428 1.0078 1.0029 1.0076 0.9569 1.0067 0.9951 0.9893 0.9902</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">1.1447 1.1415 1.1559 1.1462 1.1509 1.1533 2.1124 2.0738 2.1104 2.0787 2.0895 3.1083 3.7650 3.8068 3.8991 3.9023 3.9063 3.7925 4.1423 3.8866 3.7684 4.1082 3.6476 4.0677 3.9399 3.9048 3.9007 3.7509 3.8356 4.4550 4.5178 4.0109 3.7591 3.8765 3.9897 3.9321 3.8939 3.8862 1.0194 1.0264 1.0021 1.0015 1.0051 1.0002 1.0120 1.0008 0.9760 1.0166 1.0363 1.0114 1.0428 1.0078 1.0029 1.0076 0.9569 1.0067 0.9951 0.9893 0.9902</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">1.1165 1.1091 1.1483 1.1388 1.1442 1.1457 1.1190 0.8954 1.9209 1.1127 0.8997 1.8856 0.9818 0.9152 3.0515 0.9450 0.8993 0.9363 0.9352 0.8905 0.9358 1.0000 1.0346 1.0111 0.9935 0.9923 0.9830 0.9916 0.9944 0.9886 1.7740 0.9848 1.0425 0.9973 0.9335 0.9273 0.9762 1.3341 1.3521 1.3872 0.9546 0.9805 0.9770 0.9635 1.3806 1.0021 1.3733 1.4377 0.9855 0.9882 1.3645 1.4102 1.4224 0.9460 1.4185 0.9855 1.4135 0.9808 1.4089 0.9777 0.9824</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">-0.038096732</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2033.622928891960</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-51.68946 52.71902 1.02957 -3.11707 3.55189 0.43482 41.00484 -39.01418 1.99066</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.28294</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.80277</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
