<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.128447"
                        y3="0.400377"
                        z3="0.477633"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.661002"
                        y3="0.925635"
                        z3="2.010986"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.462876"
                        y3="2.458201"
                        z3="-0.353307"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.483401"
                        y3="-1.671041"
                        z3="1.56125"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.144082"
                        y3="0.485983"
                        z3="0.805211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.576211"
                        y3="0.971175"
                        z3="-0.467472"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.734793"
                        y3="-0.319215"
                        z3="0.276155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.35464"
                        y3="0.127889"
                        z3="-0.136818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.840552"
                        y3="2.268875"
                        z3="0.255014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.966143"
                        y3="1.012904"
                        z3="-1.925046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.331384"
                        y3="-1.528598"
                        z3="-0.344673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.389226"
                        y3="0.531539"
                        z3="0.906599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.622443"
                        y3="-1.856594"
                        z3="-0.283813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.887718"
                        y3="0.761891"
                        z3="1.405553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.1407"
                        y3="-3.113375"
                        z3="-0.914029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.650594"
                        y3="-1.018746"
                        z3="0.413412"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.02919"
                        y3="0.62051"
                        z3="-0.507836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.034976"
                        y3="-0.588416"
                        z3="0.052964"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.069721"
                        y3="1.140081"
                        z3="-1.42957"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.095514"
                        y3="-1.610101"
                        z3="-0.13264"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.95304"
                        y3="-0.015299"
                        z3="-1.906242"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.32803"
                        y3="-0.956345"
                        z3="-0.760639"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.814097"
                        y3="1.350877"
                        z3="-0.05776"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.822032"
                        y3="-0.728054"
                        z3="0.903145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.926452"
                        y3="-0.198596"
                        z3="1.33895"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.911296"
                        y3="-0.383993"
                        z3="-0.984467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.248249"
                        y3="3.081299"
                        z3="-0.170776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.892528"
                        y3="2.538887"
                        z3="0.142539"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.621604"
                        y3="2.215806"
                        z3="1.318034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.038282"
                        y3="1.193084"
                        z3="-2.025188"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.442312"
                        y3="1.819811"
                        z3="-2.440188"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.745415"
                        y3="0.082068"
                        z3="-2.446084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.655627"
                        y3="-2.194945"
                        z3="-0.872959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.825825"
                        y3="1.824319"
                        z3="1.642749"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.796171"
                        y3="0.183004"
                        z3="2.324527"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.351827"
                        y3="-3.68024"
                        z3="-1.406853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.604752"
                        y3="-3.764225"
                        z3="-0.168818"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.911205"
                        y3="-2.891383"
                        z3="-1.656594"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.098474"
                        y3="-1.566129"
                        z3="1.24665"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.246088"
                        y3="-0.086869"
                        z3="0.803708"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.468333"
                        y3="-0.767307"
                        z3="-0.266356"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.666762"
                        y3="1.897239"
                        z3="-0.910765"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.606223"
                        y3="1.657378"
                        z3="-2.27262"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.715147"
                        y3="-2.41561"
                        z3="-0.769189"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.340954"
                        y3="-2.079943"
                        z3="0.822352"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.854103"
                        y3="0.378873"
                        z3="-2.378452"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.420325"
                        y3="-0.579929"
                        z3="-2.676979"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.014306"
                        y3="-1.726274"
                        z3="-1.116351"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.865652"
                        y3="-0.393068"
                        z3="0.007818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.1284,.4004,.4776;1.661,.9256,2.011;-2.4629,2.4582,-.3533;-2.4834,-1.671,1.5613;-2.1441,.486,.8052;3.5762,.9712,-.4675;3.7348,-.3192,.2762;2.3546,.1279,-.1368;3.8406,2.2689,.255;3.9661,1.0129,-1.925;4.3314,-1.5286,-.3447;1.3892,.5315,.9066;5.6224,-1.8566,-.2838;-.8877,.7619,1.4056;6.1407,-3.1134,-.914;6.6506,-1.0187,.4134;-4.0292,.6205,-.5078;-4.035,-.5884,.053;-5.0697,1.1401,-1.4296;-5.0955,-1.6101,-.1326;-5.953,-.0153,-1.9062;-6.328,-.9563,-.7606;-2.8141,1.3509,-.0578;-2.822,-.7281,.9031;3.9265,-.1986,1.339;1.9113,-.384,-.9845;3.2482,3.0813,-.1708;4.8925,2.5389,.1425;3.6216,2.2158,1.318;5.0383,1.1931,-2.0252;3.4423,1.8198,-2.4402;3.7454,.0821,-2.4461;3.6556,-2.1949,-.873;-.8258,1.8243,1.6427;-.7962,.183,2.3245;5.3518,-3.6802,-1.4069;6.6048,-3.7642,-.1688;6.9112,-2.8914,-1.6566;7.0985,-1.5661,1.2467;6.2461,-.0869,.8037;7.4683,-.7673,-.2664;-5.6668,1.8972,-.9108;-4.6062,1.6574,-2.2726;-4.7151,-2.4156,-.7692;-5.341,-2.0799,.8224;-6.8541,.3789,-2.3785;-5.4203,-.5799,-2.677;-7.0143,-1.7263,-1.1164;-6.8657,-.3931,.0078;</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">1451</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2025.8938446420 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">1.577e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.289 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">0.269 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.565 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.12844717"
                                 y3="0.40037692"
                                 z3="0.47763323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.66100157"
                                 y3="0.92563503"
                                 z3="2.01098645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.46287641"
                                 y3="2.45820069"
                                 z3="-0.35330728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.48340108"
                                 y3="-1.67104069"
                                 z3="1.56125002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.14408169"
                                 y3="0.48598314"
                                 z3="0.80521117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.57621114"
                                 y3="0.97117512"
                                 z3="-0.46747231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.73479315"
                                 y3="-0.31921459"
                                 z3="0.27615458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.35463991"
                                 y3="0.12788917"
                                 z3="-0.13681793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.84055189"
                                 y3="2.26887481"
                                 z3="0.25501442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.96614262"
                                 y3="1.01290375"
                                 z3="-1.92504591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.33138397"
                                 y3="-1.52859835"
                                 z3="-0.34467278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.38922595"
                                 y3="0.53153934"
                                 z3="0.90659876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.62244275"
                                 y3="-1.85659365"
                                 z3="-0.28381273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.88771796"
                                 y3="0.7618907"
                                 z3="1.40555251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.14070025"
                                 y3="-3.11337528"
                                 z3="-0.914029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.65059359"
                                 y3="-1.01874629"
                                 z3="0.41341155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.02919045"
                                 y3="0.62051022"
                                 z3="-0.50783613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.03497602"
                                 y3="-0.58841606"
                                 z3="0.0529635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.06972086"
                                 y3="1.14008109"
                                 z3="-1.4295696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.09551366"
                                 y3="-1.61010081"
                                 z3="-0.1326402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.95304033"
                                 y3="-0.01529856"
                                 z3="-1.9062423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.32803014"
                                 y3="-0.95634487"
                                 z3="-0.76063858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.81409682"
                                 y3="1.35087729"
                                 z3="-0.05776008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.82203157"
                                 y3="-0.72805356"
                                 z3="0.90314453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.92645184"
                                 y3="-0.19859608"
                                 z3="1.33894992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9112959"
                                 y3="-0.38399284"
                                 z3="-0.98446738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.24824857"
                                 y3="3.08129853"
                                 z3="-0.17077567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.89252754"
                                 y3="2.53888671"
                                 z3="0.14253907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.62160359"
                                 y3="2.21580581"
                                 z3="1.31803422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.03828171"
                                 y3="1.19308387"
                                 z3="-2.0251881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.44231192"
                                 y3="1.81981091"
                                 z3="-2.44018758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.74541474"
                                 y3="0.08206814"
                                 z3="-2.44608382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.65562691"
                                 y3="-2.19494476"
                                 z3="-0.87295911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.82582487"
                                 y3="1.82431917"
                                 z3="1.64274878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.79617054"
                                 y3="0.18300387"
                                 z3="2.32452675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.35182674"
                                 y3="-3.68023972"
                                 z3="-1.40685262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.60475212"
                                 y3="-3.76422479"
                                 z3="-0.16881847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.91120473"
                                 y3="-2.89138314"
                                 z3="-1.65659393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.09847404"
                                 y3="-1.56612874"
                                 z3="1.24665033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.24608783"
                                 y3="-0.08686945"
                                 z3="0.80370771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.4683335"
                                 y3="-0.76730656"
                                 z3="-0.26635611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.66676177"
                                 y3="1.89723942"
                                 z3="-0.91076484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.60622293"
                                 y3="1.65737817"
                                 z3="-2.27262048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.71514684"
                                 y3="-2.41560965"
                                 z3="-0.76918881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.34095393"
                                 y3="-2.07994256"
                                 z3="0.82235202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.85410309"
                                 y3="0.3788725"
                                 z3="-2.37845162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.42032519"
                                 y3="-0.57992908"
                                 z3="-2.67697899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.01430564"
                                 y3="-1.72627441"
                                 z3="-1.11635125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.86565179"
                                 y3="-0.39306847"
                                 z3="0.00781841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.1284,.4004,.4776;1.661,.9256,2.011;-2.4629,2.4582,-.3533;-2.4834,-1.671,1.5613;-2.1441,.486,.8052;3.5762,.9712,-.4675;3.7348,-.3192,.2762;2.3546,.1279,-.1368;3.8406,2.2689,.255;3.9661,1.0129,-1.925;4.3314,-1.5286,-.3447;1.3892,.5315,.9066;5.6224,-1.8566,-.2838;-.8877,.7619,1.4056;6.1407,-3.1134,-.914;6.6506,-1.0187,.4134;-4.0292,.6205,-.5078;-4.035,-.5884,.053;-5.0697,1.1401,-1.4296;-5.0955,-1.6101,-.1326;-5.953,-.0153,-1.9062;-6.328,-.9563,-.7606;-2.8141,1.3509,-.0578;-2.822,-.7281,.9031;3.9265,-.1986,1.3389;1.9113,-.384,-.9845;3.2482,3.0813,-.1708;4.8925,2.5389,.1425;3.6216,2.2158,1.318;5.0383,1.1931,-2.0252;3.4423,1.8198,-2.4402;3.7454,.0821,-2.4461;3.6556,-2.1949,-.873;-.8258,1.8243,1.6427;-.7962,.183,2.3245;5.3518,-3.6802,-1.4069;6.6048,-3.7642,-.1688;6.9112,-2.8914,-1.6566;7.0985,-1.5661,1.2467;6.2461,-.0869,.8037;7.4683,-.7673,-.2664;-5.6668,1.8972,-.9108;-4.6062,1.6574,-2.2726;-4.7151,-2.4156,-.7692;-5.341,-2.0799,.8224;-6.8541,.3789,-2.3785;-5.4203,-.5799,-2.677;-7.0143,-1.7263,-1.1164;-6.8657,-.3931,.0078;</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="O"
                        id="a1"
                        x3="0.128447"
                        y3="0.400377"
                        z3="0.477633"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.661002"
                        y3="0.925635"
                        z3="2.010986"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.462876"
                        y3="2.458201"
                        z3="-0.353307"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.483401"
                        y3="-1.671041"
                        z3="1.56125"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.144082"
                        y3="0.485983"
                        z3="0.805211"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.576211"
                        y3="0.971175"
                        z3="-0.467472"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.734793"
                        y3="-0.319215"
                        z3="0.276155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.35464"
                        y3="0.127889"
                        z3="-0.136818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.840552"
                        y3="2.268875"
                        z3="0.255014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.966143"
                        y3="1.012904"
                        z3="-1.925046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.331384"
                        y3="-1.528598"
                        z3="-0.344673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.389226"
                        y3="0.531539"
                        z3="0.906599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.622443"
                        y3="-1.856594"
                        z3="-0.283813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.887718"
                        y3="0.761891"
                        z3="1.405553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.1407"
                        y3="-3.113375"
                        z3="-0.914029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.650594"
                        y3="-1.018746"
                        z3="0.413412"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.02919"
                        y3="0.62051"
                        z3="-0.507836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.034976"
                        y3="-0.588416"
                        z3="0.052964"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.069721"
                        y3="1.140081"
                        z3="-1.42957"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.095514"
                        y3="-1.610101"
                        z3="-0.13264"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.95304"
                        y3="-0.015299"
                        z3="-1.906242"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.32803"
                        y3="-0.956345"
                        z3="-0.760639"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.814097"
                        y3="1.350877"
                        z3="-0.05776"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.822032"
                        y3="-0.728054"
                        z3="0.903145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.926452"
                        y3="-0.198596"
                        z3="1.33895"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.911296"
                        y3="-0.383993"
                        z3="-0.984467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.248249"
                        y3="3.081299"
                        z3="-0.170776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.892528"
                        y3="2.538887"
                        z3="0.142539"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.621604"
                        y3="2.215806"
                        z3="1.318034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.038282"
                        y3="1.193084"
                        z3="-2.025188"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.442312"
                        y3="1.819811"
                        z3="-2.440188"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.745415"
                        y3="0.082068"
                        z3="-2.446084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.655627"
                        y3="-2.194945"
                        z3="-0.872959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.825825"
                        y3="1.824319"
                        z3="1.642749"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.796171"
                        y3="0.183004"
                        z3="2.324527"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.351827"
                        y3="-3.68024"
                        z3="-1.406853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.604752"
                        y3="-3.764225"
                        z3="-0.168818"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.911205"
                        y3="-2.891383"
                        z3="-1.656594"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.098474"
                        y3="-1.566129"
                        z3="1.24665"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.246088"
                        y3="-0.086869"
                        z3="0.803708"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.468333"
                        y3="-0.767307"
                        z3="-0.266356"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.666762"
                        y3="1.897239"
                        z3="-0.910765"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.606223"
                        y3="1.657378"
                        z3="-2.27262"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.715147"
                        y3="-2.41561"
                        z3="-0.769189"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.340954"
                        y3="-2.079943"
                        z3="0.822352"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.854103"
                        y3="0.378873"
                        z3="-2.378452"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.420325"
                        y3="-0.579929"
                        z3="-2.676979"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.014306"
                        y3="-1.726274"
                        z3="-1.116351"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.865652"
                        y3="-0.393068"
                        z3="0.007818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.1284,.4004,.4776;1.661,.9256,2.011;-2.4629,2.4582,-.3533;-2.4834,-1.671,1.5613;-2.1441,.486,.8052;3.5762,.9712,-.4675;3.7348,-.3192,.2762;2.3546,.1279,-.1368;3.8406,2.2689,.255;3.9661,1.0129,-1.925;4.3314,-1.5286,-.3447;1.3892,.5315,.9066;5.6224,-1.8566,-.2838;-.8877,.7619,1.4056;6.1407,-3.1134,-.914;6.6506,-1.0187,.4134;-4.0292,.6205,-.5078;-4.035,-.5884,.053;-5.0697,1.1401,-1.4296;-5.0955,-1.6101,-.1326;-5.953,-.0153,-1.9062;-6.328,-.9563,-.7606;-2.8141,1.3509,-.0578;-2.822,-.7281,.9031;3.9265,-.1986,1.339;1.9113,-.384,-.9845;3.2482,3.0813,-.1708;4.8925,2.5389,.1425;3.6216,2.2158,1.318;5.0383,1.1931,-2.0252;3.4423,1.8198,-2.4402;3.7454,.0821,-2.4461;3.6556,-2.1949,-.873;-.8258,1.8243,1.6427;-.7962,.183,2.3245;5.3518,-3.6802,-1.4069;6.6048,-3.7642,-.1688;6.9112,-2.8914,-1.6566;7.0985,-1.5661,1.2467;6.2461,-.0869,.8037;7.4683,-.7673,-.2664;-5.6668,1.8972,-.9108;-4.6062,1.6574,-2.2726;-4.7151,-2.4156,-.7692;-5.341,-2.0799,.8224;-6.8541,.3789,-2.3785;-5.4203,-.5799,-2.677;-7.0143,-1.7263,-1.1164;-6.8657,-.3931,.0078;</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">-1094.85638364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2025.89384464</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3120.75022829</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5513.58450961</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2392.83428132</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.95098671</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09460307</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436823</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000077102384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000077102384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000154204768</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.970192700101</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.6819 102.8420 102.8871 103.1115 103.3321 103.5178 103.7092 103.7568 103.8588 103.9309 104.1766 104.3315 104.4926 104.6799 104.9405 105.0531 105.2565 105.2901 105.7111 105.7783 106.0551 106.1702 106.4190 106.6108 106.6383 106.7185 106.9571 107.2800 107.4477 107.6890 107.7860 107.9408 108.1398 108.2744 108.5833 108.8418 109.0366 109.2021 109.2861 109.4929 109.5511 109.6579 109.7800 109.9029 109.9780 110.1609 110.2495 110.3612 110.4870 110.6448 110.8259 110.9634 111.0729 111.3768 111.5038 111.7342 111.9408 112.0974 112.2307 112.3564 112.5903 112.8364 113.0540 113.1031 113.3537 113.5379 113.5699 113.6241 113.8073 114.0043 114.1797 114.2936 114.4126 114.5683 114.6828 114.7543 114.8269 114.8921 115.0492 115.0918 115.4493 115.5648 115.7585 115.7811 116.0381 116.1183 116.2017 116.2942 116.4984 116.7076 116.9916 117.0257 117.1144 117.1409 117.3238 117.4432 117.5627 117.6649 117.9242 117.9564 118.3002 118.4362 118.5356 118.8591 118.8822 119.0340 119.1990 119.2528 119.7710 119.8110 120.0222 120.2475 120.4791 120.7922 120.8667 121.0735 121.2344 121.5413 121.9095 121.9829 122.1905 122.5210 122.6047 122.7365 123.0033 123.1260 123.2820 123.6813 123.9095 123.9640 124.3488 124.7629 124.9058 125.0726 125.3063 125.5801 125.6750 125.9169 126.2682 126.3787 126.5716 126.6200 126.8664 127.0566 127.3587 127.8370 127.8935 128.0703 128.2478 128.7789 129.0100 129.3369 129.3889 129.4748 129.5130 129.6797 129.8325 130.1214 130.3568 130.4801 130.7409 131.0240 131.3030 131.4156 131.5940 131.8040 131.9840 132.0668 132.3887 132.4917 133.3398 133.4784 133.5513 133.7903 133.9330 134.1299 134.3627 134.5007 134.8611 135.0364 135.1439 135.7224 135.8714 136.0169 136.3433 136.5401 137.2216 137.3279 138.2276 138.4801 138.5230 138.6554 138.8895 139.0417 139.2499 139.4135 139.7186 139.8457 140.0017 140.2296 140.4384 140.9560 141.3270 141.5636 141.7636 142.2540 142.3100 142.5662 142.6686 142.8362 143.2877 143.4745 143.6253 143.7269 143.7981 144.1096 144.2868 144.5001 144.6162 145.0361 145.1516 145.3798 145.4913 145.5780 145.7445 145.8152 145.9783 146.2364 146.4524 146.7050 146.8438 146.9764 147.2614 147.5677 147.7519 147.9359 147.9693 148.0318 148.3849 148.5684 148.8657 149.0827 149.1793 149.2649 149.6482 149.7705 149.8317 150.1812 150.1913 150.3616 150.4988 150.7637 150.8265 150.9379 151.1034 151.4550 151.7363 152.0643 152.1572 152.3044 152.4785 152.6650 152.9293 153.3362 153.6591 153.9142 154.2163 154.2487 154.4495 154.8132 155.1809 155.3422 155.5426 155.7774 156.0289 156.5588 156.7415 156.8800 157.3164 157.4038 157.5237 157.5664 157.7087 157.8808 158.7309 158.9043 159.3185 159.4102 159.4677 159.7730 160.0586 160.1215 160.1259 160.6824 161.3941 161.9238 162.9745 163.4297 165.0396 165.6734 166.4198 166.7223 168.5290 170.5254 171.5917 171.8761 173.0637 173.6751 175.9130 176.5006 176.6951 177.0217 178.4221 179.0297 180.7181 181.9018 182.1923 182.7871 186.2404 187.2024 187.7365 188.2965 188.4494 189.4363 192.5318 192.8068 193.1352 195.6502 196.4776 196.8627 197.0698 199.6010 199.7495 205.5393 206.9766 617.5633 622.3029 626.9593 631.0227 635.8713 638.9266 639.2257 640.4275 640.5899 641.8137 642.8426 642.9962 644.1253 644.9672 646.5542 647.7852 649.4152 650.6299 650.9236 902.6743 1199.1051 1199.8034 1200.3577 1209.9497</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.262998 -0.391213 -0.316254 -0.315933 -0.124666 0.107980 -0.029472 -0.105489 -0.275885 -0.239146 -0.183799 0.345872 -0.029363 0.091791 -0.211914 -0.233909 -0.090188 -0.092248 -0.073739 -0.075956 -0.135598 -0.135117 0.262606 0.264889 0.106410 0.074236 0.091180 0.082176 0.105749 0.085987 0.094966 0.079423 0.089070 0.123427 0.122956 0.078584 0.086633 0.083610 0.094357 0.080820 0.083607 0.093071 0.094371 0.093639 0.094495 0.079710 0.075844 0.080000 0.075429</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2630 8.3912 8.3163 8.3159 7.1247 5.8920 6.0295 6.1055 6.2759 6.2391 6.1838 5.6541 6.0294 5.9082 6.2119 6.2339 6.0902 6.0922 6.0737 6.0760 6.1356 6.1351 5.7374 5.7351 0.8936 0.9258 0.9088 0.9178 0.8943 0.9140 0.9050 0.9206 0.9109 0.8766 0.8770 0.9214 0.9134 0.9164 0.9056 0.9192 0.9164 0.9069 0.9056 0.9064 0.9055 0.9203 0.9242 0.9200 0.9246</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">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 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2630 -0.3912 -0.3163 -0.3159 -0.1247 0.1080 -0.0295 -0.1055 -0.2759 -0.2391 -0.1838 0.3459 -0.0294 0.0918 -0.2119 -0.2339 -0.0902 -0.0922 -0.0737 -0.0760 -0.1356 -0.1351 0.2626 0.2649 0.1064 0.0742 0.0912 0.0822 0.1057 0.0860 0.0950 0.0794 0.0891 0.1234 0.1230 0.0786 0.0866 0.0836 0.0944 0.0808 0.0836 0.0931 0.0944 0.0936 0.0945 0.0797 0.0758 0.0800 0.0754</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1210 2.1080 2.1988 2.1994 3.1146 3.7068 3.8074 3.9365 3.9056 3.9061 3.8582 4.2144 3.7370 3.8983 3.9406 3.9419 3.6278 3.6233 3.9261 3.9269 3.8991 3.8973 4.2769 4.2747 1.0249 1.0357 1.0030 1.0015 1.0205 1.0046 1.0050 1.0076 1.0139 1.0020 1.0046 1.0108 0.9977 0.9988 1.0010 1.0112 1.0005 1.0081 1.0191 1.0083 1.0190 1.0117 1.0087 1.0118 1.0086</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1210 2.1080 2.1988 2.1994 3.1146 3.7068 3.8074 3.9365 3.9056 3.9061 3.8582 4.2144 3.7370 3.8983 3.9406 3.9419 3.6278 3.6233 3.9261 3.9269 3.8991 3.8973 4.2769 4.2747 1.0249 1.0357 1.0030 1.0015 1.0205 1.0046 1.0050 1.0076 1.0139 1.0020 1.0046 1.0108 0.9977 0.9988 1.0010 1.0112 1.0005 1.0081 1.0191 1.0083 1.0190 1.0117 1.0087 1.0118 1.0086</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">-0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -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">1.1556 0.8890 1.9384 2.1256 2.1254 0.9716 1.1089 1.1096 0.9194 0.8814 0.9481 0.9384 0.9423 0.9391 0.9969 1.0368 1.0257 0.9919 0.9906 0.9862 0.9926 0.9930 0.9849 1.8509 1.0025 0.9698 0.9637 0.9712 0.9713 0.9981 0.9821 0.9853 0.9860 1.0014 0.9855 1.7090 0.9857 0.9522 0.9847 0.9507 0.9286 0.9863 1.0020 0.9283 0.9880 1.0007 0.9217 1.0097 1.0061 1.0094 1.0063</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022179759</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.878563403348</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">23.47507 -24.31575 -0.84068 -5.41047 4.99371 -0.41676 -12.16459 11.02645 -1.13814</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.47506</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.74930</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
