<?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">5.0.4</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">7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.445893"
                        y3="0.651429"
                        z3="0.111563"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.499177"
                        y3="1.719718"
                        z3="0.132598"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.581365"
                        y3="1.46614"
                        z3="1.172163"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.990441"
                        y3="0.26964"
                        z3="1.853015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.136703"
                        y3="-0.223479"
                        z3="1.194708"/>
                  <atom elementType="W"
                        id="a6"
                        x3="-0.381843"
                        y3="-0.289213"
                        z3="-0.430676"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.578647"
                        y3="-1.903995"
                        z3="-0.215097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.428139"
                        y3="-2.224463"
                        z3="-1.068909"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.625653"
                        y3="-2.301317"
                        z3="-2.141147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.917637"
                        y3="-2.391187"
                        z3="-0.598698"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.08849"
                        y3="-2.826154"
                        z3="0.394556"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.65773"
                        y3="-2.707408"
                        z3="-1.339289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.890728"
                        y3="-2.306128"
                        z3="-0.882152"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.945525"
                        y3="-1.944509"
                        z3="-1.91665"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.758344"
                        y3="-1.916901"
                        z3="-0.329739"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.941451"
                        y3="-3.407281"
                        z3="-0.906806"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.427116"
                        y3="0.261984"
                        z3="-2.122502"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-0.617709"
                        y3="0.817399"
                        z3="-3.155795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.506975"
                        y3="-2.495894"
                        z3="1.186079"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.422042"
                        y3="-3.588991"
                        z3="1.09071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.415211"
                        y3="-2.271885"
                        z3="1.761413"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.640353"
                        y3="-2.144473"
                        z3="1.763267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.881916"
                        y3="-0.098285"
                        z3="-0.02683"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.477018"
                        y3="0.558166"
                        z3="-1.133194"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.327805"
                        y3="0.297242"
                        z3="1.253947"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.38078"
                        y3="1.598959"
                        z3="-0.965504"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.203245"
                        y3="0.252852"
                        z3="-2.145441"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.250882"
                        y3="1.324223"
                        z3="1.423838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.913194"
                        y3="-0.180459"
                        z3="2.142955"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.773294"
                        y3="1.99193"
                        z3="0.316421"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.787591"
                        y3="2.106457"
                        z3="-1.843688"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.558698"
                        y3="1.611891"
                        z3="2.432579"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.493958"
                        y3="2.801885"
                        z3="0.449823"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.693253"
                        y3="-1.121256"
                        z3="1.458399"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.281135"
                        y3="2.080594"
                        z3="1.423211"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.51939"
                        y3="-0.161762"
                        z3="2.734349"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.283989"
                        y3="0.550767"
                        z3="-0.575743"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.461636"
                        y3="2.551657"
                        z3="-0.569535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
               </bondArray>
               <formula concise="C16H19NOW">
                  <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.01729999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4459,.6514,.1116;-1.4992,1.7197,.1326;-.5814,1.4661,1.1722;-.9904,.2696,1.853;-2.1367,-.2235,1.1947;-.3818,-.2892,-.4307;1.5786,-1.904,-.2151;.4281,-2.2245,-1.0689;.6257,-2.3013,-2.1411;-.9176,-2.3912,-.5987;-1.0885,-2.8262,.3946;-1.6577,-2.7074,-1.3393;2.8907,-2.3061,-.8822;2.9455,-1.9445,-1.9166;3.7583,-1.9169,-.3297;2.9415,-3.4073,-.9068;-.4271,.262,-2.1225;-.6177,.8174,-3.1558;1.507,-2.4959,1.1861;1.422,-3.589,1.0907;2.4152,-2.2719,1.7614;.6404,-2.1445,1.7633;1.8819,-.0983,-.0268;2.477,.5582,-1.1332;2.3278,.2972,1.2539;3.3808,1.599,-.9655;2.2032,.2529,-2.1454;3.2509,1.3242,1.4238;1.9132,-.1805,2.143;3.7733,1.9919,.3164;3.7876,2.1065,-1.8437;3.5587,1.6119,2.4326;4.494,2.8019,.4498;-2.6933,-1.1213,1.4584;.2811,2.0806,1.4232;-.5194,-.1618,2.7343;-3.284,.5508,-.5757;-1.4616,2.5517,-.5695;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1180</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">reaction-17_qcits_freq</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">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1632.9941559916 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-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">2.554e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.033 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">0.025 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.059 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="114">0.00 0.00 0.00 0.00 0.00 0.00 -287.53 26.23 49.16 79.14 89.57 99.51 130.22 141.00 163.67 211.08 232.26 263.49 274.73 290.87 293.80 298.57 321.31 337.37 351.98 384.52 404.22 430.81 446.30 496.88 534.21 549.83 578.33 608.95 615.34 622.41 624.77 639.66 658.41 725.47 743.96 772.62 798.84 808.37 829.63 843.20 845.57 848.24 865.10 873.62 928.25 932.18 937.12 946.84 953.80 967.70 1000.17 1003.81 1010.12 1015.21 1017.26 1021.95 1036.66 1060.30 1065.02 1070.98 1075.20 1100.92 1107.48 1155.90 1168.16 1198.97 1201.26 1220.25 1273.39 1292.35 1320.02 1378.51 1386.85 1390.81 1409.51 1433.61 1435.10 1448.91 1452.67 1466.01 1467.63 1474.46 1475.44 1487.77 1492.13 1501.37 1631.95 1654.83 1799.16 3051.95 3064.68 3116.27 3147.13 3157.84 3171.27 3180.63 3191.72 3198.46 3205.45 3217.21 3219.75 3223.57 3229.26 3261.62 3262.37 3275.04 3278.09 3285.91</array>
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
               </bondArray>
               <formula concise="C16H19NOW">
                  <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.01729999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4459,.6514,.1116;-1.4992,1.7197,.1326;-.5814,1.4661,1.1722;-.9904,.2696,1.853;-2.1367,-.2235,1.1947;-.3818,-.2892,-.4307;1.5786,-1.904,-.2151;.4281,-2.2245,-1.0689;.6257,-2.3013,-2.1411;-.9176,-2.3912,-.5987;-1.0885,-2.8262,.3946;-1.6577,-2.7074,-1.3393;2.8907,-2.3061,-.8822;2.9455,-1.9445,-1.9166;3.7583,-1.9169,-.3297;2.9415,-3.4073,-.9068;-.4271,.262,-2.1225;-.6177,.8174,-3.1558;1.507,-2.4959,1.1861;1.422,-3.589,1.0907;2.4152,-2.2719,1.7614;.6404,-2.1445,1.7633;1.8819,-.0983,-.0268;2.477,.5582,-1.1332;2.3278,.2972,1.2539;3.3808,1.599,-.9655;2.2032,.2529,-2.1454;3.2509,1.3242,1.4238;1.9132,-.1805,2.143;3.7733,1.9919,.3164;3.7876,2.1065,-1.8437;3.5587,1.6119,2.4326;4.494,2.8019,.4498;-2.6933,-1.1213,1.4584;.2811,2.0806,1.4232;-.5194,-.1618,2.7343;-3.284,.5508,-.5757;-1.4616,2.5517,-.5695;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</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">-816.73182686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1632.99415599</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2449.72598285</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4374.85962717</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1925.13364431</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1581.49307390</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">764.76124704</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06795661</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">71.999982075824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">71.999982075824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">143.999964151648</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-83.266124379384</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.952730125522</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-88.218854504905</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="379">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="379">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="379"
                            units="nonsi:electronvolt">-523.0197 -393.6962 -280.1310 -279.3155 -279.2206 -279.1390 -279.0842 -279.0835 -279.0559 -278.7986 -278.7618 -278.7561 -278.7477 -278.6763 -278.6689 -278.5389 -278.3802 -278.2706 -80.8726 -44.2983 -44.0566 -43.6034 -31.0605 -25.1186 -24.0318 -23.1595 -20.8939 -20.8539 -20.3897 -20.2738 -20.1058 -19.4518 -17.7970 -17.4881 -16.8535 -16.7147 -15.5271 -15.4870 -15.1939 -14.8679 -14.5175 -13.4101 -13.0675 -12.9921 -12.8822 -12.6049 -12.4877 -12.1575 -12.0871 -11.9198 -11.7634 -11.6509 -11.5135 -11.2967 -11.0988 -11.0406 -10.9911 -10.8330 -10.6175 -10.3354 -10.2428 -10.0215 -9.5932 -9.1393 -8.2231 -7.9622 -7.8788 -7.7743 -7.3444 -5.9368 -5.5085 -4.8626 -1.4783 -0.3216 -0.1234 0.1512 0.8451 0.9093 1.2303 1.5942 1.6626 1.9920 2.0409 2.1153 2.3532 2.4430 2.7303 2.7775 2.9439 3.2714 3.4448 3.5314 3.7281 3.8502 3.9158 4.1607 4.2271 4.5684 4.6789 4.8736 5.0934 5.2639 5.3589 5.7158 5.7570 6.0628 6.3137 6.4041 6.8206 6.8675 7.3272 7.6552 8.0067 8.1124 8.3152 8.5137 8.7660 8.9352 9.3808 10.0104 10.3207 10.4928 10.8337 11.1741 11.4304 11.5975 12.0109 12.1952 12.3262 12.5962 12.7012 12.9429 13.0623 13.2380 13.4297 13.4613 13.7382 13.8586 14.1955 14.3465 14.7389 14.8332 14.8946 15.1009 15.1698 15.3596 15.7012 15.9299 16.2089 16.4245 17.0430 17.3402 17.5748 17.7084 17.8481 17.9567 18.0352 18.0798 18.2240 18.3308 18.5523 18.7533 18.8165 18.9448 19.1129 19.1904 19.2246 19.4806 19.5165 19.6691 19.8851 19.9417 20.1410 20.2658 20.4618 20.6804 20.9374 21.0429 21.3153 21.3684 21.4688 21.6877 22.0421 22.1191 22.3058 22.4495 22.7737 23.1612 23.6430 23.6843 23.9937 24.4385 24.8512 25.5130 25.6651 26.3086 26.5035 26.8034 27.2612 27.3668 27.7232 28.0157 28.2349 28.5957 28.7267 29.3964 29.8164 29.9305 30.5140 30.6422 30.8551 31.1802 31.2686 31.7126 32.1537 32.6491 33.1559 33.5704 33.6278 34.1329 34.3830 34.5544 34.8829 35.0212 35.4614 35.8213 35.9989 36.4705 37.0724 37.1223 37.5707 37.9539 38.5992 39.2304 39.8845 40.2262 40.4854 40.6796 41.7696 41.8632 42.6162 42.7030 43.2010 43.5332 44.5696 44.7199 44.9694 45.2268 45.7004 45.9092 45.9978 46.0974 46.4122 46.8141 47.1101 47.4300 47.5609 48.0578 48.1269 48.2235 48.3730 48.7669 48.9300 49.0403 49.2718 49.7334 49.9535 50.1730 50.2827 50.5357 50.6752 50.9469 51.0193 51.2007 51.4225 51.8064 51.9746 52.1504 52.4799 52.6862 53.1871 53.2485 53.5776 53.7750 53.9144 54.2064 54.4294 54.6665 54.8226 55.3900 55.5887 55.9455 55.9642 56.5635 56.7316 57.3933 57.5014 57.6904 57.8509 58.4592 58.8538 59.2661 59.3786 59.4657 59.9534 59.9938 60.1101 60.5418 60.5831 60.8692 60.9131 61.1782 61.8444 61.9886 62.5017 63.0455 63.2337 63.4485 63.7834 64.3134 64.5306 64.8744 65.0840 65.5977 65.8657 66.5215 66.6410 67.4722 67.5418 67.9306 68.2894 68.5803 68.8716 69.0779 69.9277 70.2388 70.8757 71.7177 72.0297 72.1875 72.5454 72.6894 72.7775 73.5913 73.6300 74.5623 74.7739 74.9949 75.0229 75.2095 75.4412 76.3671 76.6857 77.2110 77.5133 77.9496 78.3265 78.9417 79.2018 79.7248 80.4650 80.7108 81.6176 82.9133 83.1940 83.6377 84.4371 85.1873 86.0154 87.6395 88.0368 90.3917 91.2399 93.5753 93.7957 98.0875 104.6969 1877.6774 15698.3715</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="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.113138 0.028259 -0.058086 -0.098924 -0.015421 0.308232 -0.363004 -0.118547 0.073620 -0.106876 0.060127 0.072696 0.073287 0.047965 0.046386 0.047597 -0.013008 -0.258898 0.071732 0.058113 0.046961 0.061065 -0.342362 0.070703 -0.003228 -0.006165 0.055779 -0.006745 0.018878 -0.023446 0.021285 0.015668 0.023257 0.061399 0.067345 0.053171 0.071175 0.073147</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">-0.019999 0.004298 -0.013098 -0.057782 0.009769 -0.351362 0.018853 -0.059520 0.051791 -0.087827 0.042173 0.055301 -0.033360 0.034670 0.032643 0.035735 0.133416 -0.175838 -0.034890 0.043370 0.033474 0.040992 -0.060031 0.014466 -0.018180 -0.035096 0.049041 -0.041718 0.033223 -0.029719 0.036541 0.033449 0.034162 0.054904 0.056777 0.046331 0.060738 0.062304</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">6.1131 5.9717 6.0581 6.0989 6.0154 13.6918 6.3630 6.1185 0.9264 6.1069 0.9399 0.9273 5.9267 0.9520 0.9536 0.9524 7.0130 8.2589 5.9283 0.9419 0.9530 0.9389 6.3424 5.9293 6.0032 6.0062 0.9442 6.0067 0.9811 6.0234 0.9787 0.9843 0.9767 0.9386 0.9327 0.9468 0.9288 0.9269</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">6.0000 6.0000 6.0000 6.0000 6.0000 14.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 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="38">-0.1131 0.0283 -0.0581 -0.0989 -0.0154 0.3082 -0.3630 -0.1185 0.0736 -0.1069 0.0601 0.0727 0.0733 0.0480 0.0464 0.0476 -0.0130 -0.2589 0.0717 0.0581 0.0470 0.0611 -0.3424 0.0707 -0.0032 -0.0062 0.0558 -0.0067 0.0189 -0.0234 0.0213 0.0157 0.0233 0.0614 0.0673 0.0532 0.0712 0.0731</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.8073 3.7484 3.7608 3.7319 3.7819 6.2883 4.0339 3.8929 0.9856 3.9397 0.9671 0.9657 3.8957 0.9982 0.9952 0.9903 3.3851 2.1337 3.8897 0.9911 0.9967 0.9952 3.7059 3.8735 3.9035 3.8829 0.9820 3.8579 0.9973 3.8292 0.9816 0.9809 0.9814 0.9847 0.9969 0.9918 0.9860 0.9874</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.8073 3.7484 3.7608 3.7319 3.7819 6.2883 4.0339 3.8929 0.9856 3.9397 0.9671 0.9657 3.8957 0.9982 0.9952 0.9903 3.3851 2.1337 3.8897 0.9911 0.9967 0.9952 3.7059 3.8735 3.9035 3.8829 0.9820 3.8579 0.9973 3.8292 0.9816 0.9809 0.9814 0.9847 0.9969 0.9918 0.9860 0.9874</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">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="47">1.1339 1.1708 0.4076 0.9982 1.2056 0.3280 0.9961 1.1244 0.3755 0.9920 1.2220 0.3009 0.9927 0.3229 0.9952 0.2024 0.5297 0.7791 1.6975 0.5562 0.4464 1.0402 1.0359 1.0400 0.6083 0.9272 1.2350 0.8998 0.9163 0.9510 0.9550 0.9538 1.4613 0.9525 0.9414 0.9344 1.2696 1.3142 1.4614 0.9547 1.4246 0.9629 1.3513 0.9843 1.3739 0.9844 0.9841</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 4 0 5 0 36 1 2 1 5 1 37 2 3 2 5 2 34 3 4 3 5 3 35 4 5 4 33 5 6 5 7 5 9 5 16 5 17 5 22 6 7 6 12 6 18 6 22 7 8 7 9 9 10 9 11 12 13 12 14 12 15 16 17 18 19 18 20 18 21 22 23 22 24 23 25 23 26 24 27 24 28 25 29 25 30 27 29 27 31 29 32</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053524614</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785351474782</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">109.73055 -109.21596 0.51459 9.33309 -9.72965 -0.39656 33.37680 -31.97315 1.40365</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.54671</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.93143</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">425.18</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-816.78535147</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31167486</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01490286</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-816.45594120</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01773541</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31167486</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32941027</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-816.45594120</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.45499699</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02547140</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01576753</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02092109</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06216001</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.45499699</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06216001</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-816.51715701</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26819447</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
