<?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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">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 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="48">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 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="-5.215139"
                        y3="-2.430476"
                        z3="-1.199707"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.370951"
                        y3="-3.194691"
                        z3="0.628843"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.318347"
                        y3="-1.26573"
                        z3="0.608921"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.951915"
                        y3="1.508489"
                        z3="-1.789373"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.991587"
                        y3="-2.098956"
                        z3="0.505484"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.503613"
                        y3="1.289504"
                        z3="-1.860012"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.252116"
                        y3="1.078924"
                        z3="1.48774"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.724595"
                        y3="4.623522"
                        z3="0.949541"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.584416"
                        y3="-0.923939"
                        z3="0.605317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.307396"
                        y3="0.051184"
                        z3="-0.510311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.323514"
                        y3="-1.664579"
                        z3="0.752785"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.349292"
                        y3="-1.465572"
                        z3="-0.360496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.417185"
                        y3="0.529785"
                        z3="0.955201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6911"
                        y3="-0.557963"
                        z3="1.772452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.966204"
                        y3="0.456018"
                        z3="-1.028691"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.934807"
                        y3="-1.399342"
                        z3="0.208336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.816418"
                        y3="-0.223659"
                        z3="-0.662013"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.547454"
                        y3="0.301055"
                        z3="-1.113965"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.766214"
                        y3="-0.34478"
                        z3="-0.810859"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.390328"
                        y3="-0.386149"
                        z3="0.441037"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.466286"
                        y3="-0.850198"
                        z3="-1.894762"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.768454"
                        y3="0.148893"
                        z3="1.704823"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.709367"
                        y3="-1.434084"
                        z3="-1.711799"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.216647"
                        y3="-1.451017"
                        z3="-0.4275"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.543014"
                        y3="-2.08731"
                        z3="-0.094334"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.193132"
                        y3="2.398608"
                        z3="1.267652"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.044142"
                        y3="3.283682"
                        z3="1.192183"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.503675"
                        y3="4.926531"
                        z3="-0.401093"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.086915"
                        y3="0.466858"
                        z3="-1.149583"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.335343"
                        y3="-2.660982"
                        z3="1.193526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.107523"
                        y3="-2.001714"
                        z3="-1.280063"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.34231"
                        y3="-1.788704"
                        z3="-0.039996"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.472496"
                        y3="0.589131"
                        z3="1.225214"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.997802"
                        y3="1.525223"
                        z3="1.103751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.811293"
                        y3="-0.167476"
                        z3="2.284558"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.346031"
                        y3="-0.969802"
                        z3="2.54047"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.035308"
                        y3="-0.804523"
                        z3="-2.886353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.57034"
                        y3="0.556799"
                        z3="2.332488"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.334624"
                        y3="-0.692857"
                        z3="2.249911"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.251854"
                        y3="-1.847208"
                        z3="-2.549009"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.837358"
                        y3="2.734254"
                        z3="2.091046"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.783603"
                        y3="2.471965"
                        z3="0.344693"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.569686"
                        y3="3.243614"
                        z3="2.149628"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.730689"
                        y3="2.890716"
                        z3="0.42806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.316375"
                        y3="5.997267"
                        z3="-0.470237"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.377382"
                        y3="4.69043"
                        z3="-1.021941"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.358198"
                        y3="4.402706"
                        z3="-0.829629"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.980784"
                        y3="1.676815"
                        z3="-2.01547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.2151,-2.4305,-1.1997;-4.371,-3.1947,.6288;-5.3183,-1.2657,.6089;2.9519,1.5085,-1.7894;.9916,-2.099,.5055;.5036,1.2895,-1.86;.2521,1.0789,1.4877;.7246,4.6235,.9495;-2.5844,-.9239,.6053;4.3074,.0512,-.5103;3.3235,-1.6646,.7528;4.3493,-1.4656,-.3605;4.4172,.5298,.9552;3.6911,-.558,1.7725;2.9662,.456,-1.0287;1.9348,-1.3993,.2083;1.8164,-.2237,-.662;.5475,.3011,-1.114;-.7662,-.3448,-.8109;-1.3903,-.3861,.441;-1.4663,-.8502,-1.8948;-.7685,.1489,1.7048;-2.7094,-1.4341,-1.7118;-3.2166,-1.451,-.4275;-4.543,-2.0873,-.0943;-.1931,2.3986,1.2677;1.0441,3.2837,1.1922;.5037,4.9265,-.4011;5.0869,.4669,-1.1496;3.3353,-2.661,1.1935;4.1075,-2.0017,-1.2801;5.3423,-1.7887,-.04;5.4725,.5891,1.2252;3.9978,1.5252,1.1038;2.8113,-.1675,2.2846;4.346,-.9698,2.5405;-1.0353,-.8045,-2.8864;-1.5703,.5568,2.3325;-.3346,-.6929,2.2499;-3.2519,-1.8472,-2.549;-.8374,2.7343,2.091;-.7836,2.472,.3447;1.5697,3.2436,2.1496;1.7307,2.8907,.4281;.3164,5.9973,-.4702;1.3774,4.6904,-1.0219;-.3582,4.4027,-.8296;1.9808,1.6768,-2.0155;</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">1592</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2876.1471178863 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">1.347e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.466 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">0.222 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.694 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="-5.21513901"
                                 y3="-2.43047578"
                                 z3="-1.19970671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.37095079"
                                 y3="-3.19469056"
                                 z3="0.62884343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.31834745"
                                 y3="-1.26572959"
                                 z3="0.60892093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.95191495"
                                 y3="1.50848858"
                                 z3="-1.78937252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.99158691"
                                 y3="-2.09895582"
                                 z3="0.5054839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.50361308"
                                 y3="1.28950368"
                                 z3="-1.86001177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.25211641"
                                 y3="1.07892413"
                                 z3="1.48773996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.72459513"
                                 y3="4.62352153"
                                 z3="0.94954129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.58441649"
                                 y3="-0.92393915"
                                 z3="0.60531651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.30739646"
                                 y3="0.05118419"
                                 z3="-0.51031097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.32351428"
                                 y3="-1.66457924"
                                 z3="0.75278547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.34929203"
                                 y3="-1.46557249"
                                 z3="-0.36049611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.41718519"
                                 y3="0.52978474"
                                 z3="0.95520113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.69109975"
                                 y3="-0.55796338"
                                 z3="1.77245238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.96620442"
                                 y3="0.45601809"
                                 z3="-1.02869145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.93480731"
                                 y3="-1.39934157"
                                 z3="0.2083362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.81641753"
                                 y3="-0.22365937"
                                 z3="-0.66201308">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.54745442"
                                 y3="0.30105456"
                                 z3="-1.11396528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.76621413"
                                 y3="-0.34478029"
                                 z3="-0.81085856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.39032839"
                                 y3="-0.38614945"
                                 z3="0.44103719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.46628641"
                                 y3="-0.85019753"
                                 z3="-1.89476195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.76845413"
                                 y3="0.14889289"
                                 z3="1.70482332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.70936706"
                                 y3="-1.43408396"
                                 z3="-1.7117992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.21664705"
                                 y3="-1.45101726"
                                 z3="-0.42749995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.54301444"
                                 y3="-2.08731035"
                                 z3="-0.0943339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.19313184"
                                 y3="2.39860825"
                                 z3="1.26765154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.04414155"
                                 y3="3.28368206"
                                 z3="1.19218293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.50367538"
                                 y3="4.92653112"
                                 z3="-0.40109311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.08691502"
                                 y3="0.46685806"
                                 z3="-1.14958272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.335343"
                                 y3="-2.66098205"
                                 z3="1.19352612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.1075227"
                                 y3="-2.00171366"
                                 z3="-1.28006288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.34231029"
                                 y3="-1.78870432"
                                 z3="-0.03999573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.47249607"
                                 y3="0.58913055"
                                 z3="1.22521422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.99780155"
                                 y3="1.5252234"
                                 z3="1.10375103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.81129255"
                                 y3="-0.16747623"
                                 z3="2.28455829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.34603147"
                                 y3="-0.96980221"
                                 z3="2.54046962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.03530845"
                                 y3="-0.80452348"
                                 z3="-2.88635289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.57033986"
                                 y3="0.55679856"
                                 z3="2.33248826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.33462363"
                                 y3="-0.69285746"
                                 z3="2.24991115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.25185408"
                                 y3="-1.84720767"
                                 z3="-2.54900899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.83735769"
                                 y3="2.73425422"
                                 z3="2.09104647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.78360315"
                                 y3="2.47196461"
                                 z3="0.34469296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.56968601"
                                 y3="3.24361423"
                                 z3="2.14962755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.73068863"
                                 y3="2.89071632"
                                 z3="0.42805955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.31637545"
                                 y3="5.99726703"
                                 z3="-0.47023723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.37738167"
                                 y3="4.69042988"
                                 z3="-1.02194136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.35819797"
                                 y3="4.40270561"
                                 z3="-0.82962911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.98078446"
                                 y3="1.67681533"
                                 z3="-2.01546952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H20F3NO5">
                           <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.2022095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.2151,-2.4305,-1.1997;-4.371,-3.1947,.6288;-5.3183,-1.2657,.6089;2.9519,1.5085,-1.7894;.9916,-2.099,.5055;.5036,1.2895,-1.86;.2521,1.0789,1.4877;.7246,4.6235,.9495;-2.5844,-.9239,.6053;4.3074,.0512,-.5103;3.3235,-1.6646,.7528;4.3493,-1.4656,-.3605;4.4172,.5298,.9552;3.6911,-.558,1.7725;2.9662,.456,-1.0287;1.9348,-1.3993,.2083;1.8164,-.2237,-.662;.5475,.3011,-1.114;-.7662,-.3448,-.8109;-1.3903,-.3861,.441;-1.4663,-.8502,-1.8948;-.7685,.1489,1.7048;-2.7094,-1.4341,-1.7118;-3.2166,-1.451,-.4275;-4.543,-2.0873,-.0943;-.1931,2.3986,1.2677;1.0441,3.2837,1.1922;.5037,4.9265,-.4011;5.0869,.4669,-1.1496;3.3353,-2.661,1.1935;4.1075,-2.0017,-1.2801;5.3423,-1.7887,-.04;5.4725,.5891,1.2252;3.9978,1.5252,1.1038;2.8113,-.1675,2.2846;4.346,-.9698,2.5405;-1.0353,-.8045,-2.8864;-1.5703,.5568,2.3325;-.3346,-.6929,2.2499;-3.2519,-1.8472,-2.549;-.8374,2.7343,2.091;-.7836,2.472,.3447;1.5697,3.2436,2.1496;1.7307,2.8907,.4281;.3164,5.9973,-.4702;1.3774,4.6904,-1.0219;-.3582,4.4027,-.8296;1.9808,1.6768,-2.0155;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-5.215139"
                        y3="-2.430476"
                        z3="-1.199707"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-4.370951"
                        y3="-3.194691"
                        z3="0.628843"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.318347"
                        y3="-1.26573"
                        z3="0.608921"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.951915"
                        y3="1.508489"
                        z3="-1.789373"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.991587"
                        y3="-2.098956"
                        z3="0.505484"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.503613"
                        y3="1.289504"
                        z3="-1.860012"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.252116"
                        y3="1.078924"
                        z3="1.48774"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.724595"
                        y3="4.623522"
                        z3="0.949541"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.584416"
                        y3="-0.923939"
                        z3="0.605317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.307396"
                        y3="0.051184"
                        z3="-0.510311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.323514"
                        y3="-1.664579"
                        z3="0.752785"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.349292"
                        y3="-1.465572"
                        z3="-0.360496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.417185"
                        y3="0.529785"
                        z3="0.955201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6911"
                        y3="-0.557963"
                        z3="1.772452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.966204"
                        y3="0.456018"
                        z3="-1.028691"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.934807"
                        y3="-1.399342"
                        z3="0.208336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.816418"
                        y3="-0.223659"
                        z3="-0.662013"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.547454"
                        y3="0.301055"
                        z3="-1.113965"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.766214"
                        y3="-0.34478"
                        z3="-0.810859"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.390328"
                        y3="-0.386149"
                        z3="0.441037"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.466286"
                        y3="-0.850198"
                        z3="-1.894762"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.768454"
                        y3="0.148893"
                        z3="1.704823"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.709367"
                        y3="-1.434084"
                        z3="-1.711799"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.216647"
                        y3="-1.451017"
                        z3="-0.4275"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.543014"
                        y3="-2.08731"
                        z3="-0.094334"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.193132"
                        y3="2.398608"
                        z3="1.267652"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.044142"
                        y3="3.283682"
                        z3="1.192183"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.503675"
                        y3="4.926531"
                        z3="-0.401093"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.086915"
                        y3="0.466858"
                        z3="-1.149583"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.335343"
                        y3="-2.660982"
                        z3="1.193526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.107523"
                        y3="-2.001714"
                        z3="-1.280063"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.34231"
                        y3="-1.788704"
                        z3="-0.039996"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.472496"
                        y3="0.589131"
                        z3="1.225214"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.997802"
                        y3="1.525223"
                        z3="1.103751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.811293"
                        y3="-0.167476"
                        z3="2.284558"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.346031"
                        y3="-0.969802"
                        z3="2.54047"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.035308"
                        y3="-0.804523"
                        z3="-2.886353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.57034"
                        y3="0.556799"
                        z3="2.332488"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.334624"
                        y3="-0.692857"
                        z3="2.249911"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.251854"
                        y3="-1.847208"
                        z3="-2.549009"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.837358"
                        y3="2.734254"
                        z3="2.091046"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.783603"
                        y3="2.471965"
                        z3="0.344693"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.569686"
                        y3="3.243614"
                        z3="2.149628"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.730689"
                        y3="2.890716"
                        z3="0.42806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.316375"
                        y3="5.997267"
                        z3="-0.470237"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.377382"
                        y3="4.69043"
                        z3="-1.021941"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.358198"
                        y3="4.402706"
                        z3="-0.829629"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.980784"
                        y3="1.676815"
                        z3="-2.01547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.2151,-2.4305,-1.1997;-4.371,-3.1947,.6288;-5.3183,-1.2657,.6089;2.9519,1.5085,-1.7894;.9916,-2.099,.5055;.5036,1.2895,-1.86;.2521,1.0789,1.4877;.7246,4.6235,.9495;-2.5844,-.9239,.6053;4.3074,.0512,-.5103;3.3235,-1.6646,.7528;4.3493,-1.4656,-.3605;4.4172,.5298,.9552;3.6911,-.558,1.7725;2.9662,.456,-1.0287;1.9348,-1.3993,.2083;1.8164,-.2237,-.662;.5475,.3011,-1.114;-.7662,-.3448,-.8109;-1.3903,-.3861,.441;-1.4663,-.8502,-1.8948;-.7685,.1489,1.7048;-2.7094,-1.4341,-1.7118;-3.2166,-1.451,-.4275;-4.543,-2.0873,-.0943;-.1931,2.3986,1.2677;1.0441,3.2837,1.1922;.5037,4.9265,-.4011;5.0869,.4669,-1.1496;3.3353,-2.661,1.1935;4.1075,-2.0017,-1.2801;5.3423,-1.7887,-.04;5.4725,.5891,1.2252;3.9978,1.5252,1.1038;2.8113,-.1675,2.2846;4.346,-.9698,2.5405;-1.0353,-.8045,-2.8864;-1.5703,.5568,2.3325;-.3346,-.6929,2.2499;-3.2519,-1.8472,-2.549;-.8374,2.7343,2.091;-.7836,2.472,.3447;1.5697,3.2436,2.1496;1.7307,2.8907,.4281;.3164,5.9973,-.4702;1.3774,4.6904,-1.0219;-.3582,4.4027,-.8296;1.9808,1.6768,-2.0155;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1466.63384906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2876.14711789</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4342.78096695</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7730.23029426</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3387.44932731</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.53368394</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.89983487</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00392499</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000147237471</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000147237471</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000294474943</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.544826701320</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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81.0486 81.1618 81.3988 81.4454 81.5957 81.6702 81.7958 82.0659 82.2440 82.3110 82.4753 82.6039 82.8388 82.9659 83.0970 83.2711 83.3775 83.6260 83.8108 84.0713 84.1674 84.4455 84.5718 84.5966 84.7170 84.8472 85.1349 85.2112 85.3357 85.4965 85.6638 85.7855 85.8713 86.1524 86.1848 86.2902 86.3711 86.7469 86.8134 87.0668 87.0962 87.2270 87.2702 87.4514 87.6500 87.8477 88.0473 88.0869 88.2114 88.2645 88.4607 88.5319 88.6712 88.7867 89.0377 89.0655 89.1467 89.3092 89.4590 89.4844 89.7058 89.8037 89.9033 90.1360 90.1685 90.3602 90.4552 90.5268 90.8479 90.9413 90.9940 91.0213 91.2502 91.4288 91.4517 91.7134 91.8474 91.9628 92.1359 92.3250 92.3548 92.5506 92.6330 92.7895 93.0059 93.0558 93.1172 93.2271 93.3619 93.5786 93.7575 93.9410 93.9828 94.0571 94.2072 94.3373 94.4723 94.5321 94.5829 94.7809 95.1046 95.2369 95.3682 95.5572 95.7953 95.8310 96.0408 96.1725 96.3504 96.5173 96.5765 96.8063 96.8623 97.0289 97.1773 97.4275 97.5413 97.6729 97.7076 97.8358 98.1399 98.4737 98.5031 98.6502 98.7561 99.1355 99.2615 99.4286 99.5702 99.6067 99.7231 100.0647 100.1924 100.3035 100.3723 100.5054 100.5551 100.6795 101.0171 101.0755 101.2704 101.4441 101.7347 102.0732 102.2986 102.3628 102.4854 102.7087 102.7991 103.0884 103.3091 103.4358 103.7417 103.8870 103.9089 103.9901 104.1349 104.1460 104.4084 104.4870 104.8081 104.9085 105.0373 105.1643 105.3095 105.4893 105.6588 105.7266 105.8640 106.0508 106.1335 106.2643 106.4549 106.5540 106.6180 106.7588 106.9086 107.2312 107.4367 107.5854 107.7636 107.8667 107.9151 108.0043 108.2255 108.3842 108.5878 108.7581 108.8151 108.8647 109.1512 109.1844 109.3148 109.5491 109.6480 109.7590 109.9268 110.1150 110.3420 110.4209 110.6329 110.7139 110.8949 111.0336 111.3140 111.4424 111.5298 111.6455 111.7848 111.8503 111.9841 112.2551 112.5170 112.6571 113.0537 113.2085 113.2301 113.3883 113.7685 113.8366 113.9923 114.1326 114.2598 114.4140 114.6172 114.6936 114.8442 114.9488 115.0364 115.4174 115.5090 115.6314 115.7661 115.9671 116.0927 116.3057 116.5204 116.8740 117.0061 117.1428 117.1730 117.4425 117.5906 117.8950 117.9541 118.0185 118.2073 118.5137 118.6460 118.7410 118.8621 119.0027 119.1227 119.3435 119.6260 119.7844 120.0409 120.1658 120.3041 120.5783 120.6423 120.7428 120.9867 121.2653 121.4389 121.5283 121.7335 122.0253 122.1828 122.5168 122.6695 123.0683 123.2981 123.4821 123.6375 123.7823 124.1356 124.3462 124.8013 125.0573 125.0643 125.3552 125.4912 125.7720 126.2240 126.2994 126.4698 126.6310 126.8581 127.0807 127.2065 127.6443 127.8049 127.8962 128.0988 128.3063 128.4380 128.8325 129.2466 129.4411 129.6975 130.1006 130.3595 130.5442 130.6541 131.0543 131.3693 131.5179 131.6250 131.8349 132.1006 132.4523 132.5220 132.7528 133.0798 133.2575 133.5495 133.8981 134.0582 134.4453 134.8365 134.9372 135.1436 135.2694 135.6766 135.8151 136.1517 136.2131 136.4582 136.6397 136.6927 136.9878 137.1843 137.2680 137.8182 138.3141 138.3975 138.8624 138.9444 139.0428 139.3308 139.5079 139.7449 140.0517 140.4001 140.5015 140.6329 140.6950 141.0354 141.3062 141.5848 141.7314 142.0046 142.1394 142.5373 142.6588 142.7970 142.8908 143.1357 143.5822 143.7916 143.8812 144.0086 144.2271 144.8181 145.0346 145.2406 145.6544 145.8752 146.0136 146.5110 146.8798 146.9987 147.1432 147.2510 147.5419 147.6723 147.7979 148.3895 148.6298 148.6751 148.9049 149.0870 149.2914 149.4466 149.7915 150.2694 150.4557 150.8131 151.1204 151.1504 151.6343 152.3981 152.6766 152.9727 153.1860 153.4191 153.6847 154.0644 154.2513 154.3623 154.5816 154.9323 155.3101 155.6000 155.8545 156.0077 156.2651 156.8264 157.0026 157.3412 157.7063 157.8070 157.9264 158.7084 159.1198 159.4047 159.6154 159.8998 160.0782 161.4110 162.0474 163.1593 163.6005 164.0617 164.4141 164.7706 165.6719 166.5164 167.1106 167.2866 167.7276 168.6727 169.5976 170.4513 170.7239 171.4864 172.0620 173.8408 174.9003 175.4153 176.0418 177.3234 177.7880 178.3062 179.4265 179.9722 180.9781 181.8907 183.2115 184.7484 185.4032 186.4027 187.6492 187.7071 188.7605 188.8158 188.8403 188.9550 189.1811 189.2946 189.4308 189.4844 189.6718 189.9226 189.9347 190.2797 190.4124 190.9699 191.5819 192.3502 192.5599 192.7802 193.5516 194.6756 194.8857 195.4087 195.6052 196.5334 197.0875 197.3976 198.2726 198.5738 201.4140 201.4871 203.3136 203.5985 203.9524 204.6263 204.7862 207.3427 207.4153 207.7629 209.7388 210.4302 213.4767 228.0546 228.9037 229.0628 232.9305 233.3594 235.8583 239.2541 241.3833 241.8807 244.6694 246.2172 247.3020 247.7309 250.3365 251.7927 623.1531 625.9214 626.3753 632.2919 633.8944 634.8213 636.4655 637.8004 637.9016 638.2013 638.7293 640.3585 641.4542 641.5540 642.9573 643.3971 643.9058 644.6172 649.0174 893.4249 1202.4259 1202.6016 1205.2457 1207.0466 1213.6833 1557.6824 1559.3286 1561.5674</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">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 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="48">-0.177663 -0.161971 -0.159381 -0.284451 -0.356638 -0.388795 -0.335859 -0.329490 -0.303065 0.226367 0.227630 -0.282660 -0.224950 -0.223377 0.083883 0.126936 -0.153928 0.238556 0.093667 0.108522 -0.107976 -0.006111 -0.144845 0.074879 0.496000 -0.029946 0.052206 -0.106962 0.086726 0.081420 0.094049 0.090205 0.096037 0.094075 0.090843 0.094404 0.122967 0.110198 0.115141 0.132063 0.099125 0.093645 0.093358 0.037561 0.113360 0.074874 0.084402 0.244970</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">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 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="48">9.1777 9.1620 9.1594 8.2845 8.3566 8.3888 8.3359 8.3295 7.3031 5.7736 5.7724 6.2827 6.2250 6.2234 5.9161 5.8731 6.1539 5.7614 5.9063 5.8915 6.1080 6.0061 6.1448 5.9251 5.5040 6.0299 5.9478 6.1070 0.9133 0.9186 0.9060 0.9098 0.9040 0.9059 0.9092 0.9056 0.8770 0.8898 0.8849 0.8679 0.9009 0.9064 0.9066 0.9624 0.8866 0.9251 0.9156 0.7550</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">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 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="48">-0.1777 -0.1620 -0.1594 -0.2845 -0.3566 -0.3888 -0.3359 -0.3295 -0.3031 0.2264 0.2276 -0.2827 -0.2250 -0.2234 0.0839 0.1269 -0.1539 0.2386 0.0937 0.1085 -0.1080 -0.0061 -0.1448 0.0749 0.4960 -0.0299 0.0522 -0.1070 0.0867 0.0814 0.0940 0.0902 0.0960 0.0941 0.0908 0.0944 0.1230 0.1102 0.1151 0.1321 0.0991 0.0936 0.0934 0.0376 0.1134 0.0749 0.0844 0.2450</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1228 1.1426 1.1497 2.2685 2.1262 2.1071 1.9424 1.9971 3.1217 3.6771 3.5967 4.0622 3.9360 3.9217 4.0098 4.0611 3.3182 3.8826 3.5003 3.8540 4.0504 3.8807 3.9673 3.9694 4.5134 3.8553 3.9748 3.9428 1.0202 1.0236 1.0159 1.0106 1.0089 1.0196 1.0302 1.0084 1.0150 1.0145 1.0023 1.0136 1.0101 0.9914 0.9992 1.0178 0.9941 0.9943 0.9808 1.0951</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1228 1.1426 1.1497 2.2685 2.1262 2.1071 1.9424 1.9971 3.1217 3.6771 3.5967 4.0622 3.9360 3.9217 4.0098 4.0611 3.3182 3.8826 3.5003 3.8540 4.0504 3.8807 3.9673 3.9694 4.5134 3.8553 3.9748 3.9428 1.0202 1.0236 1.0159 1.0106 1.0089 1.0196 1.0302 1.0084 1.0150 1.0145 1.0023 1.0136 1.0101 0.9914 0.9992 1.0178 0.9941 0.9943 0.9808 1.0951</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">-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="51">1.1212 1.1526 1.1609 1.3527 0.8225 1.9919 1.8099 0.2288 0.9265 0.9065 0.9928 0.9647 1.5250 1.4494 0.9106 0.8636 0.9669 1.0000 0.8973 0.8752 0.9664 0.9993 1.0002 1.0053 0.9249 0.9960 1.0056 1.0045 0.9957 1.3775 0.9645 1.0916 0.8493 1.2885 1.3965 0.9200 1.4404 0.9719 1.0383 0.9837 1.4242 0.9604 1.0151 0.9329 0.9672 1.0034 0.9722 1.0194 0.9866 0.9792 0.9742</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 24 1 24 2 24 3 14 3 47 4 15 5 17 5 47 6 21 6 25 7 26 7 27 8 19 8 23 9 11 9 12 9 14 9 28 10 11 10 13 10 15 10 29 11 30 11 31 12 13 12 32 12 33 13 34 13 35 14 16 15 16 16 17 17 18 18 19 18 20 19 21 20 22 20 36 21 37 21 38 22 23 22 39 23 24 25 26 25 40 25 41 26 42 26 43 27 44 27 45 27 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028954001</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.662803061765</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">46.43447 -44.19746 2.23701 26.26247 -25.93174 0.33073 5.50818 -6.13266 -0.62448</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.34597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.96298</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
