<?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="4.836658"
                        y3="2.897339"
                        z3="0.418169"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.317901"
                        y3="1.257899"
                        z3="1.72764"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.265731"
                        y3="0.953965"
                        z3="-0.401668"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.882961"
                        y3="1.467928"
                        z3="-1.184983"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.158506"
                        y3="-1.034093"
                        z3="2.078731"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.743539"
                        y3="-0.941087"
                        z3="2.246749"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.373913"
                        y3="-2.307091"
                        z3="-0.208977"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.780591"
                        y3="-2.573275"
                        z3="-2.086238"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.954819"
                        y3="-0.069261"
                        z3="0.590323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.261703"
                        y3="1.449139"
                        z3="-1.153331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.406659"
                        y3="0.203183"
                        z3="0.479146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.251831"
                        y3="1.640553"
                        z3="-0.007864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.837197"
                        y3="0.227838"
                        z3="-1.904551"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.590905"
                        y3="-0.588231"
                        z3="-0.83481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.887705"
                        y3="1.102662"
                        z3="-0.611984"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.126878"
                        y3="-0.23944"
                        z3="1.130434"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.878279"
                        y3="0.272335"
                        z3="0.601485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.712766"
                        y3="-0.126142"
                        z3="1.243504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.648922"
                        y3="0.375741"
                        z3="0.956881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.711816"
                        y3="-0.500741"
                        z3="0.713834"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.927279"
                        y3="1.72857"
                        z3="1.05813"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.5076"
                        y3="-1.987204"
                        z3="0.540399"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.232121"
                        y3="2.172462"
                        z3="0.933291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.210042"
                        y3="1.22082"
                        z3="0.70765"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.670561"
                        y3="1.584025"
                        z3="0.605665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.472218"
                        y3="-1.954915"
                        z3="-1.570392"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.439049"
                        y3="-2.834914"
                        z3="-2.387526"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.655691"
                        y3="-3.455657"
                        z3="-2.725818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.156426"
                        y3="2.31864"
                        z3="-1.802283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.225741"
                        y3="0.044799"
                        z3="1.180963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.904053"
                        y3="2.328626"
                        z3="0.765855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.204828"
                        y3="2.022792"
                        z3="-0.380908"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.519823"
                        y3="0.574582"
                        z3="-2.681365"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.060285"
                        y3="-0.355063"
                        z3="-2.39689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.22101"
                        y3="-1.609864"
                        z3="-0.748556"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.65541"
                        y3="-0.654219"
                        z3="-1.063149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.132367"
                        y3="2.436441"
                        z3="1.248952"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.425265"
                        y3="-2.389705"
                        z3="0.092588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.385975"
                        y3="-2.4601"
                        z3="1.517471"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.464347"
                        y3="3.22422"
                        z3="1.009947"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.495474"
                        y3="-2.111028"
                        z3="-1.94016"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.23228"
                        y3="-0.896988"
                        z3="-1.729453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.231102"
                        y3="-2.64796"
                        z3="-3.452374"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.19038"
                        y3="-3.888903"
                        z3="-2.193633"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.673311"
                        y3="-3.184005"
                        z3="-2.446722"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.57633"
                        y3="-3.405394"
                        z3="-3.8198"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.484565"
                        y3="-4.496948"
                        z3="-2.424423"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.728724"
                        y3="-1.198779"
                        z3="2.381136"/>
               </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="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" 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/h4-5,10-11,26H,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:(2,3)(10,11)(16,17)(20,21,22)(24,25)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.1,25.1/rA:48nFFFO1O1OOON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/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;s6;/rC:4.8367,2.8973,.4182;5.3179,1.2579,1.7276;5.2657,.954,-.4017;-.883,1.4679,-1.185;-3.1585,-1.0341,2.0787;-.7435,-.9411,2.2467;.3739,-2.3071,-.209;-1.7806,-2.5733,-2.0862;2.9548,-.0693,.5903;-3.2617,1.4491,-1.1533;-4.4067,.2032,.4791;-4.2518,1.6406,-.0079;-3.8372,.2278,-1.9046;-4.5909,-.5882,-.8348;-1.8877,1.1027,-.612;-3.1269,-.2394,1.1304;-1.8783,.2723,.6015;-.7128,-.1261,1.2435;.6489,.3757,.9569;1.7118,-.5007,.7138;.9273,1.7286,1.0581;1.5076,-1.9872,.5404;2.2321,2.1725,.9333;3.21,1.2208,.7077;4.6706,1.584,.6057;.4722,-1.9549,-1.5704;-.439,-2.8349,-2.3875;-2.6557,-3.4557,-2.7258;-3.1564,2.3186,-1.8023;-5.2257,.0448,1.181;-3.9041,2.3286,.7659;-5.2048,2.0228,-.3809;-4.5198,.5746,-2.6814;-3.0603,-.3551,-2.3969;-4.221,-1.6099,-.7486;-5.6554,-.6542,-1.0631;.1324,2.4364,1.249;2.4253,-2.3897,.0926;1.386,-2.4601,1.5175;2.4643,3.2242,1.0099;1.4955,-2.111,-1.9402;.2323,-.897,-1.7295;-.2311,-2.648,-3.4524;-.1904,-3.8889,-2.1936;-3.6733,-3.184,-2.4467;-2.5763,-3.4054,-3.8198;-2.4846,-4.4969,-2.4244;-1.7287,-1.1988,2.3811;</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">2873.4704882078 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">1.381e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.461 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">0.223 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.690 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="4.83665819"
                                 y3="2.89733909"
                                 z3="0.41816948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.31790092"
                                 y3="1.25789856"
                                 z3="1.72763995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.26573112"
                                 y3="0.95396536"
                                 z3="-0.40166773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.8829614"
                                 y3="1.46792782"
                                 z3="-1.18498298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.15850626"
                                 y3="-1.03409263"
                                 z3="2.07873057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.74353899"
                                 y3="-0.9410871"
                                 z3="2.24674869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.37391282"
                                 y3="-2.30709051"
                                 z3="-0.20897747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.78059131"
                                 y3="-2.57327453"
                                 z3="-2.08623756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.95481875"
                                 y3="-0.06926089"
                                 z3="0.59032315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.26170261"
                                 y3="1.44913948"
                                 z3="-1.15333111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.40665894"
                                 y3="0.20318271"
                                 z3="0.47914597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.25183082"
                                 y3="1.6405528"
                                 z3="-0.007864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.83719699"
                                 y3="0.22783803"
                                 z3="-1.90455121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.59090455"
                                 y3="-0.58823068"
                                 z3="-0.83481008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.88770486"
                                 y3="1.102662"
                                 z3="-0.61198412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.12687758"
                                 y3="-0.23943961"
                                 z3="1.13043442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.87827871"
                                 y3="0.27233544"
                                 z3="0.60148524">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.71276576"
                                 y3="-0.12614216"
                                 z3="1.24350366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.64892226"
                                 y3="0.37574139"
                                 z3="0.95688088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.71181584"
                                 y3="-0.50074053"
                                 z3="0.71383386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.92727873"
                                 y3="1.72856977"
                                 z3="1.05813021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.50760016"
                                 y3="-1.98720363"
                                 z3="0.54039885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.23212111"
                                 y3="2.17246194"
                                 z3="0.93329118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.21004172"
                                 y3="1.22081958"
                                 z3="0.70764986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.67056126"
                                 y3="1.58402519"
                                 z3="0.60566498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.47221796"
                                 y3="-1.95491479"
                                 z3="-1.57039163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.43904855"
                                 y3="-2.83491421"
                                 z3="-2.38752637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.65569114"
                                 y3="-3.45565746"
                                 z3="-2.72581821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.15642619"
                                 y3="2.31864037"
                                 z3="-1.80228341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.22574132"
                                 y3="0.04479875"
                                 z3="1.18096295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.90405337"
                                 y3="2.32862619"
                                 z3="0.76585502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.20482829"
                                 y3="2.02279189"
                                 z3="-0.38090818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.51982277"
                                 y3="0.57458227"
                                 z3="-2.68136461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.06028487"
                                 y3="-0.35506329"
                                 z3="-2.39688981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.22100973"
                                 y3="-1.60986407"
                                 z3="-0.74855571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.65541007"
                                 y3="-0.65421912"
                                 z3="-1.06314904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.13236718"
                                 y3="2.43644078"
                                 z3="1.24895191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.42526531"
                                 y3="-2.3897054"
                                 z3="0.09258823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.38597511"
                                 y3="-2.46010015"
                                 z3="1.51747148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.46434702"
                                 y3="3.22422006"
                                 z3="1.00994698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.49547448"
                                 y3="-2.11102754"
                                 z3="-1.94016045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.23228013"
                                 y3="-0.89698774"
                                 z3="-1.72945269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.23110249"
                                 y3="-2.64796041"
                                 z3="-3.45237436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.19038014"
                                 y3="-3.88890251"
                                 z3="-2.19363332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.67331142"
                                 y3="-3.18400451"
                                 z3="-2.44672218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.57633009"
                                 y3="-3.40539369"
                                 z3="-3.81979956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.48456535"
                                 y3="-4.49694775"
                                 z3="-2.424423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.72872428"
                                 y3="-1.19877875"
                                 z3="2.38113612">
                              <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="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" 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 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" 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/h4-5,10-11,26H,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:(2,3)(10,11)(16,17)(20,21,22)(24,25)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.1,25.1/rA:48nFFFO1O1OOON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/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;s6;/rC:4.8367,2.8973,.4182;5.3179,1.2579,1.7276;5.2657,.954,-.4017;-.883,1.4679,-1.185;-3.1585,-1.0341,2.0787;-.7435,-.9411,2.2467;.3739,-2.3071,-.209;-1.7806,-2.5733,-2.0862;2.9548,-.0693,.5903;-3.2617,1.4491,-1.1533;-4.4067,.2032,.4791;-4.2518,1.6406,-.0079;-3.8372,.2278,-1.9046;-4.5909,-.5882,-.8348;-1.8877,1.1027,-.612;-3.1269,-.2394,1.1304;-1.8783,.2723,.6015;-.7128,-.1261,1.2435;.6489,.3757,.9569;1.7118,-.5007,.7138;.9273,1.7286,1.0581;1.5076,-1.9872,.5404;2.2321,2.1725,.9333;3.21,1.2208,.7076;4.6706,1.584,.6057;.4722,-1.9549,-1.5704;-.439,-2.8349,-2.3875;-2.6557,-3.4557,-2.7258;-3.1564,2.3186,-1.8023;-5.2257,.0448,1.181;-3.9041,2.3286,.7659;-5.2048,2.0228,-.3809;-4.5198,.5746,-2.6814;-3.0603,-.3551,-2.3969;-4.221,-1.6099,-.7486;-5.6554,-.6542,-1.0631;.1324,2.4364,1.249;2.4253,-2.3897,.0926;1.386,-2.4601,1.5175;2.4643,3.2242,1.0099;1.4955,-2.111,-1.9402;.2323,-.897,-1.7295;-.2311,-2.648,-3.4524;-.1904,-3.8889,-2.1936;-3.6733,-3.184,-2.4467;-2.5763,-3.4054,-3.8198;-2.4846,-4.4969,-2.4244;-1.7287,-1.1988,2.3811;</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="4.836658"
                        y3="2.897339"
                        z3="0.418169"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.317901"
                        y3="1.257899"
                        z3="1.72764"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.265731"
                        y3="0.953965"
                        z3="-0.401668"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.882961"
                        y3="1.467928"
                        z3="-1.184983"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.158506"
                        y3="-1.034093"
                        z3="2.078731"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.743539"
                        y3="-0.941087"
                        z3="2.246749"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.373913"
                        y3="-2.307091"
                        z3="-0.208977"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.780591"
                        y3="-2.573275"
                        z3="-2.086238"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.954819"
                        y3="-0.069261"
                        z3="0.590323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.261703"
                        y3="1.449139"
                        z3="-1.153331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.406659"
                        y3="0.203183"
                        z3="0.479146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.251831"
                        y3="1.640553"
                        z3="-0.007864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.837197"
                        y3="0.227838"
                        z3="-1.904551"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.590905"
                        y3="-0.588231"
                        z3="-0.83481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.887705"
                        y3="1.102662"
                        z3="-0.611984"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.126878"
                        y3="-0.23944"
                        z3="1.130434"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.878279"
                        y3="0.272335"
                        z3="0.601485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.712766"
                        y3="-0.126142"
                        z3="1.243504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.648922"
                        y3="0.375741"
                        z3="0.956881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.711816"
                        y3="-0.500741"
                        z3="0.713834"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.927279"
                        y3="1.72857"
                        z3="1.05813"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.5076"
                        y3="-1.987204"
                        z3="0.540399"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.232121"
                        y3="2.172462"
                        z3="0.933291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.210042"
                        y3="1.22082"
                        z3="0.70765"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.670561"
                        y3="1.584025"
                        z3="0.605665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.472218"
                        y3="-1.954915"
                        z3="-1.570392"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.439049"
                        y3="-2.834914"
                        z3="-2.387526"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.655691"
                        y3="-3.455657"
                        z3="-2.725818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.156426"
                        y3="2.31864"
                        z3="-1.802283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.225741"
                        y3="0.044799"
                        z3="1.180963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.904053"
                        y3="2.328626"
                        z3="0.765855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.204828"
                        y3="2.022792"
                        z3="-0.380908"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.519823"
                        y3="0.574582"
                        z3="-2.681365"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.060285"
                        y3="-0.355063"
                        z3="-2.39689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.22101"
                        y3="-1.609864"
                        z3="-0.748556"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.65541"
                        y3="-0.654219"
                        z3="-1.063149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.132367"
                        y3="2.436441"
                        z3="1.248952"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.425265"
                        y3="-2.389705"
                        z3="0.092588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.385975"
                        y3="-2.4601"
                        z3="1.517471"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.464347"
                        y3="3.22422"
                        z3="1.009947"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.495474"
                        y3="-2.111028"
                        z3="-1.94016"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.23228"
                        y3="-0.896988"
                        z3="-1.729453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.231102"
                        y3="-2.64796"
                        z3="-3.452374"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.19038"
                        y3="-3.888903"
                        z3="-2.193633"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.673311"
                        y3="-3.184005"
                        z3="-2.446722"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.57633"
                        y3="-3.405394"
                        z3="-3.8198"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.484565"
                        y3="-4.496948"
                        z3="-2.424423"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.728724"
                        y3="-1.198779"
                        z3="2.381136"/>
               </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="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" 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/h4-5,10-11,26H,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:(2,3)(10,11)(16,17)(20,21,22)(24,25)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.1,25.1/rA:48nFFFO1O1OOON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/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;s6;/rC:4.8367,2.8973,.4182;5.3179,1.2579,1.7276;5.2657,.954,-.4017;-.883,1.4679,-1.185;-3.1585,-1.0341,2.0787;-.7435,-.9411,2.2467;.3739,-2.3071,-.209;-1.7806,-2.5733,-2.0862;2.9548,-.0693,.5903;-3.2617,1.4491,-1.1533;-4.4067,.2032,.4791;-4.2518,1.6406,-.0079;-3.8372,.2278,-1.9046;-4.5909,-.5882,-.8348;-1.8877,1.1027,-.612;-3.1269,-.2394,1.1304;-1.8783,.2723,.6015;-.7128,-.1261,1.2435;.6489,.3757,.9569;1.7118,-.5007,.7138;.9273,1.7286,1.0581;1.5076,-1.9872,.5404;2.2321,2.1725,.9333;3.21,1.2208,.7077;4.6706,1.584,.6057;.4722,-1.9549,-1.5704;-.439,-2.8349,-2.3875;-2.6557,-3.4557,-2.7258;-3.1564,2.3186,-1.8023;-5.2257,.0448,1.181;-3.9041,2.3286,.7659;-5.2048,2.0228,-.3809;-4.5198,.5746,-2.6814;-3.0603,-.3551,-2.3969;-4.221,-1.6099,-.7486;-5.6554,-.6542,-1.0631;.1324,2.4364,1.249;2.4253,-2.3897,.0926;1.386,-2.4601,1.5175;2.4643,3.2242,1.0099;1.4955,-2.111,-1.9402;.2323,-.897,-1.7295;-.2311,-2.648,-3.4524;-.1904,-3.8889,-2.1936;-3.6733,-3.184,-2.4467;-2.5763,-3.4054,-3.8198;-2.4846,-4.4969,-2.4244;-1.7287,-1.1988,2.3811;</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">-1466.63491588</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2873.47048821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4340.10540409</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7725.37136445</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3385.26596036</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.55428113</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.91936525</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00391230</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999944404273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999944404273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999888808545</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.546020765765</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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81.2812 81.3379 81.4528 81.5857 81.6710 81.8813 82.0765 82.0870 82.2883 82.5036 82.5690 82.8133 82.9183 83.1489 83.3583 83.4740 83.7006 83.8604 83.9790 84.1925 84.2836 84.4198 84.6029 84.6726 84.7604 84.8535 85.0196 85.2157 85.2812 85.4583 85.7834 85.9348 86.0723 86.1055 86.2106 86.4742 86.5788 86.7287 86.8430 87.0309 87.0458 87.2502 87.3388 87.4031 87.4792 87.8160 87.8584 88.0515 88.1562 88.2685 88.3040 88.4807 88.5783 88.7416 88.8686 89.0139 89.1520 89.1942 89.3831 89.5266 89.5796 89.7189 89.7540 90.0177 90.0983 90.3441 90.4028 90.5706 90.6358 90.8345 90.9939 91.0677 91.1507 91.3087 91.6011 91.6118 91.8111 91.8829 92.0196 92.1997 92.3235 92.5827 92.6670 92.7821 92.8637 93.1227 93.3121 93.4641 93.6109 93.6287 93.7870 93.8996 94.0612 94.1978 94.2146 94.3781 94.5564 94.7765 94.9196 94.9966 95.2198 95.3738 95.4682 95.5955 95.7270 95.8497 96.1785 96.3438 96.5027 96.6588 96.7491 96.7698 96.9593 97.1190 97.3372 97.5047 97.7563 97.8487 97.9787 98.0166 98.2913 98.5892 98.6933 98.8614 98.9959 99.1033 99.2812 99.3715 99.4293 99.6844 99.9413 99.9551 100.1145 100.2204 100.3256 100.3991 100.6099 100.9101 101.0026 101.2011 101.2587 101.4717 101.6356 101.8618 101.9768 102.0727 102.4409 102.7050 102.7930 102.9836 103.0897 103.2589 103.4054 103.6481 103.8240 104.0798 104.1083 104.1531 104.3516 104.5415 104.6325 104.7765 104.9135 105.0680 105.1570 105.3363 105.3645 105.8238 105.8839 106.0500 106.2927 106.3551 106.5225 106.5546 106.7720 106.9615 107.0624 107.2230 107.5817 107.6290 107.7488 107.9519 108.0725 108.2883 108.3783 108.5945 108.6455 108.9055 109.0528 109.1120 109.2198 109.4410 109.5704 109.7624 109.8605 110.0344 110.0616 110.2431 110.4589 110.5968 110.7101 110.7855 111.0837 111.1813 111.2859 111.4519 111.6472 111.6738 111.7498 112.1058 112.5054 112.5640 112.8376 112.8786 113.0022 113.1009 113.3838 113.5239 113.6771 113.8244 113.9615 114.1239 114.4085 114.4315 114.5305 114.7914 115.1636 115.2559 115.3676 115.4177 115.5716 115.8889 115.9879 116.0191 116.0827 116.2869 116.7665 116.8620 116.9451 117.0780 117.3066 117.4075 117.6454 117.7767 118.0707 118.2509 118.2992 118.4358 118.6116 118.7659 118.8799 118.9598 119.3190 119.4191 119.6392 119.9726 120.0091 120.1690 120.2637 120.6717 120.6838 120.8302 120.8363 120.9888 121.4672 121.6675 121.7860 122.2136 122.3152 122.5570 122.6154 122.9814 123.0661 123.2424 123.9097 124.0589 124.3887 124.5416 124.8208 124.8843 125.1766 125.4607 125.5594 125.8217 125.9484 126.2771 126.3746 126.6001 126.6565 126.8731 127.0186 127.1630 127.6492 127.7645 127.8226 128.3994 128.6535 128.6745 129.2795 129.5167 129.6267 130.3672 130.6623 130.8307 130.9199 131.1619 131.2406 131.3274 131.6449 132.2487 132.3190 132.4877 132.5167 132.9809 133.1629 133.3970 133.4723 133.7801 134.2080 134.4693 134.8471 135.1159 135.2470 135.3604 135.7431 135.7974 136.0127 136.1543 136.3782 136.5719 136.8271 137.0174 137.3212 137.5687 138.0626 138.4767 138.5200 138.8442 139.2732 139.4115 139.5893 139.7901 140.0399 140.2420 140.5161 140.7945 141.0325 141.2078 141.4344 141.6861 142.0287 142.2237 142.4705 142.5066 142.6239 142.7641 142.8471 142.8837 143.0373 143.3412 143.5343 144.1159 144.2297 144.4393 144.4926 145.1057 145.4036 145.6628 145.8565 146.2271 146.5175 146.7678 146.7994 147.0375 147.1291 147.3035 147.7646 148.0849 148.3006 148.5640 148.7385 149.0997 149.4542 149.5013 149.8265 149.9174 150.1649 150.3534 150.7840 151.0397 151.3017 151.9575 152.1801 152.3686 152.8917 153.2210 153.3687 153.5982 153.9831 154.4665 154.9467 155.3475 155.4871 155.6065 155.7692 155.8123 156.3367 156.7595 157.0096 157.4413 157.7456 157.9520 158.1297 158.1992 158.5878 159.3415 159.5320 159.8534 160.0628 160.8540 161.6357 161.9979 163.1541 163.4767 163.7439 164.3391 165.3909 166.0381 166.6714 167.5397 168.4686 168.6852 169.0047 169.2775 170.3812 171.1595 171.6754 172.0931 173.9872 175.2834 175.7038 176.1870 177.2273 177.4939 178.1070 179.4616 179.9788 181.2529 182.0704 183.8894 184.6608 185.1252 187.6510 187.7161 188.4309 188.7276 188.9029 189.0487 189.0919 189.2215 189.3418 189.4101 189.5971 189.6106 189.8943 190.0212 190.3972 190.4667 190.8904 191.3583 192.0801 192.4762 192.8266 193.2698 193.4232 194.8858 195.3172 195.4827 196.7059 197.0169 197.3889 198.3985 199.2445 201.2185 202.9626 203.1922 203.6029 203.7366 204.7382 205.2807 206.7255 207.4425 208.1078 209.8056 210.3441 215.5627 228.0049 228.8504 229.0386 232.9471 233.2734 235.7805 239.2778 241.3909 241.7392 244.4866 246.0626 247.2439 247.6221 250.3705 251.5974 622.6662 626.1831 626.6211 632.4587 634.4255 635.1189 636.0795 636.5702 637.1243 637.7767 638.2518 640.2645 641.1759 641.7204 642.8402 643.8391 644.8487 645.6355 649.3598 893.6423 1199.8710 1203.2988 1206.4116 1207.1996 1210.9226 1558.3460 1559.1919 1561.2128</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">-0.175530 -0.164862 -0.156296 -0.366581 -0.376166 -0.286824 -0.315387 -0.312161 -0.287148 0.242940 0.208905 -0.272758 -0.239462 -0.248207 0.102155 0.146793 -0.219273 0.317829 0.027634 0.083920 -0.096756 0.011721 -0.112580 0.068353 0.495389 -0.004674 0.023907 -0.108243 0.079604 0.080911 0.086718 0.086554 0.094113 0.095476 0.098778 0.094655 0.127498 0.100783 0.106689 0.132475 0.087948 0.103282 0.062413 0.065847 0.084406 0.087904 0.096212 0.241095</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">9.1755 9.1649 9.1563 8.3666 8.3762 8.2868 8.3154 8.3122 7.2871 5.7571 5.7911 6.2728 6.2395 6.2482 5.8978 5.8532 6.2193 5.6822 5.9724 5.9161 6.0968 5.9883 6.1126 5.9316 5.5046 6.0047 5.9761 6.1082 0.9204 0.9191 0.9133 0.9134 0.9059 0.9045 0.9012 0.9053 0.8725 0.8992 0.8933 0.8675 0.9121 0.8967 0.9376 0.9342 0.9156 0.9121 0.9038 0.7589</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">-0.1755 -0.1649 -0.1563 -0.3666 -0.3762 -0.2868 -0.3154 -0.3122 -0.2871 0.2429 0.2089 -0.2728 -0.2395 -0.2482 0.1022 0.1468 -0.2193 0.3178 0.0276 0.0839 -0.0968 0.0117 -0.1126 0.0684 0.4954 -0.0047 0.0239 -0.1082 0.0796 0.0809 0.0867 0.0866 0.0941 0.0955 0.0988 0.0947 0.1275 0.1008 0.1067 0.1325 0.0879 0.1033 0.0624 0.0658 0.0844 0.0879 0.0962 0.2411</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1255 1.1372 1.1547 2.0987 2.1514 2.2709 1.9684 1.9819 3.1027 3.6249 3.7107 4.0382 3.8954 3.9397 4.0738 4.0796 3.2855 3.8383 3.5975 3.8612 3.9933 3.8696 3.9762 3.9689 4.5103 3.9234 3.9783 3.9285 1.0260 1.0272 1.0170 1.0095 1.0065 1.0441 1.0141 1.0068 1.0054 1.0136 1.0034 1.0129 1.0034 0.9971 0.9944 1.0007 0.9956 0.9888 0.9948 1.1111</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1255 1.1372 1.1547 2.0987 2.1514 2.2709 1.9684 1.9819 3.1027 3.6249 3.7107 4.0382 3.8954 3.9397 4.0738 4.0796 3.2855 3.8383 3.5975 3.8612 3.9933 3.8696 3.9762 3.9689 4.5103 3.9234 3.9783 3.9285 1.0260 1.0272 1.0170 1.0095 1.0065 1.0441 1.0141 1.0068 1.0054 1.0136 1.0034 1.0129 1.0034 0.9971 0.9944 1.0007 0.9956 0.9888 0.9948 1.1111</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">1.1234 1.1434 1.1668 1.9736 1.7976 0.2765 1.4178 0.7870 0.9505 0.9196 0.9955 0.9610 1.5263 1.4479 0.8987 0.8787 0.9681 0.9956 0.9080 0.8843 0.9833 0.9988 1.0025 0.9997 0.9134 0.9958 0.9999 1.0028 0.9970 0.9715 1.0786 1.3803 0.8855 1.3378 1.3539 0.9041 1.4483 0.9759 1.0360 0.9754 1.4183 0.9593 1.0161 0.9985 0.9674 0.9804 0.9715 0.9694 0.9880 0.9811 0.9840</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 24 1 24 2 24 3 14 4 15 4 47 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">-0.027903956</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.662819836308</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-50.09429 48.17265 -1.92164 -20.02743 20.02759 0.00015 -19.68405 18.98419 -0.69985</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.04512</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.19827</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
