<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.073092"
                        y3="-1.43198"
                        z3="-1.413616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.409746"
                        y3="-2.584309"
                        z3="-0.040624"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.638123"
                        y3="-3.277161"
                        z3="1.549055"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.235193"
                        y3="0.972046"
                        z3="0.191119"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.691256"
                        y3="0.938259"
                        z3="-1.239162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.859947"
                        y3="-0.288062"
                        z3="-0.38246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.076078"
                        y3="1.717923"
                        z3="1.19833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.757057"
                        y3="1.04124"
                        z3="0.488807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.889881"
                        y3="1.68429"
                        z3="-1.701958"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.109539"
                        y3="-1.551211"
                        z3="-0.57687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.872701"
                        y3="2.940004"
                        z3="-2.150523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.119681"
                        y3="3.623739"
                        z3="-2.622051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.623657"
                        y3="3.764487"
                        z3="-2.225057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.200992"
                        y3="-2.559017"
                        z3="-1.531185"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.716795"
                        y3="-2.646378"
                        z3="-0.366022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.772498"
                        y3="-1.738581"
                        z3="-0.034848"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.684389"
                        y3="-3.549541"
                        z3="0.639722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.291037"
                        y3="-2.166968"
                        z3="1.138879"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.389708"
                        y3="-1.652372"
                        z3="2.002824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.771168"
                        y3="-0.249681"
                        z3="1.612549"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.940073"
                        y3="0.008052"
                        z3="0.908746"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.930894"
                        y3="0.815673"
                        z3="1.926036"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.268944"
                        y3="1.30222"
                        z3="0.527667"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.254501"
                        y3="2.108004"
                        z3="1.547843"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.427103"
                        y3="2.355445"
                        z3="0.846398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.884417"
                        y3="0.874901"
                        z3="-1.962993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.862961"
                        y3="-0.485881"
                        z3="-0.018618"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.142464"
                        y3="1.641467"
                        z3="0.990818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.901388"
                        y3="1.333494"
                        z3="2.204648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.821612"
                        y3="2.779786"
                        z3="1.196601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.454773"
                        y3="2.08386"
                        z3="0.609085"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51682"
                        y3="0.519384"
                        z3="1.417199"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.14117"
                        y3="0.611761"
                        z3="-0.29648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.839319"
                        y3="1.157031"
                        z3="-1.67903"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.023981"
                        y3="3.943043"
                        z3="-3.662973"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.317991"
                        y3="4.525715"
                        z3="-2.037649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.993779"
                        y3="2.977867"
                        z3="-2.549686"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.754698"
                        y3="3.255836"
                        z3="-1.812046"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.748548"
                        y3="4.70419"
                        z3="-1.681404"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.395833"
                        y3="4.034201"
                        z3="-3.259594"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.77365"
                        y3="-3.479741"
                        z3="-1.650882"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.352819"
                        y3="-2.381844"
                        z3="-2.452882"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.092844"
                        y3="-0.874538"
                        z3="-0.594445"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.041559"
                        y3="-4.391341"
                        z3="0.838823"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.07113"
                        y3="-1.676364"
                        z3="3.049595"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.262934"
                        y3="-2.309382"
                        z3="1.938854"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.602163"
                        y3="-0.81095"
                        z3="0.653953"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.009528"
                        y3="0.627815"
                        z3="2.46502"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.185222"
                        y3="1.485651"
                        z3="-0.018261"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.590881"
                        y3="2.924567"
                        z3="1.801298"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.682607"
                        y3="3.364974"
                        z3="0.552506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0731,-1.432,-1.4136;2.4097,-2.5843,-.0406;-1.6381,-3.2772,1.5491;2.2352,.972,.1911;2.6913,.9383,-1.2392;2.8599,-.2881,-.3825;3.0761,1.7179,1.1983;.7571,1.0412,.4888;3.8899,1.6843,-1.702;2.1095,-1.5512,-.5769;3.8727,2.94,-2.1505;5.1197,3.6237,-2.6221;2.6237,3.7645,-2.2251;.201,-2.559,-1.5312;-.7168,-2.6464,-.366;-1.7725,-1.7386,-.0348;-.6844,-3.5495,.6397;-2.291,-2.167,1.1389;-3.3897,-1.6524,2.0028;-3.7712,-.2497,1.6125;-4.9401,.0081,.9087;-2.9309,.8157,1.926;-5.2689,1.3022,.5277;-3.2545,2.108,1.5478;-4.4271,2.3554,.8464;1.8844,.8749,-1.963;3.863,-.4859,-.0186;4.1425,1.6415,.9908;2.9014,1.3335,2.2046;2.8216,2.7798,1.1966;.4548,2.0839,.6091;.5168,.5194,1.4172;.1412,.6118,-.2965;4.8393,1.157,-1.679;5.024,3.943,-3.663;5.318,4.5257,-2.0376;5.9938,2.9779,-2.5497;1.7547,3.2558,-1.812;2.7485,4.7042,-1.6814;2.3958,4.0342,-3.2596;.7736,-3.4797,-1.6509;-.3528,-2.3818,-2.4529;-2.0928,-.8745,-.5944;-.0416,-4.3913,.8388;-3.0711,-1.6764,3.0496;-4.2629,-2.3094,1.9389;-5.6022,-.8109,.654;-2.0095,.6278,2.465;-6.1852,1.4857,-.0183;-2.5909,2.9246,1.8013;-4.6826,3.365,.5525;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2144.7975481030 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">7.231e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.439 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">0.254 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.699 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="1.07309171"
                                 y3="-1.43197963"
                                 z3="-1.41361639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.40974614"
                                 y3="-2.58430857"
                                 z3="-0.04062416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.63812267"
                                 y3="-3.27716111"
                                 z3="1.54905457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.23519316"
                                 y3="0.97204636"
                                 z3="0.19111919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.69125643"
                                 y3="0.93825941"
                                 z3="-1.23916212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.85994688"
                                 y3="-0.28806166"
                                 z3="-0.38246048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.07607785"
                                 y3="1.71792269"
                                 z3="1.1983297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.75705722"
                                 y3="1.04123975"
                                 z3="0.48880685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.88988092"
                                 y3="1.68428979"
                                 z3="-1.70195777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.10953898"
                                 y3="-1.55121126"
                                 z3="-0.5768701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8727007"
                                 y3="2.94000383"
                                 z3="-2.1505226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.1196809"
                                 y3="3.623739"
                                 z3="-2.6220514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.62365746"
                                 y3="3.76448713"
                                 z3="-2.22505746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.20099192"
                                 y3="-2.55901703"
                                 z3="-1.53118501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.71679529"
                                 y3="-2.64637846"
                                 z3="-0.36602177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.77249829"
                                 y3="-1.73858058"
                                 z3="-0.03484775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.68438899"
                                 y3="-3.54954077"
                                 z3="0.6397225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.29103742"
                                 y3="-2.16696806"
                                 z3="1.13887917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.38970816"
                                 y3="-1.65237239"
                                 z3="2.00282438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.77116831"
                                 y3="-0.24968084"
                                 z3="1.61254853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.94007321"
                                 y3="0.00805187"
                                 z3="0.90874559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.93089364"
                                 y3="0.81567341"
                                 z3="1.92603585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.26894422"
                                 y3="1.30222006"
                                 z3="0.52766696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.25450142"
                                 y3="2.10800438"
                                 z3="1.54784301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.42710271"
                                 y3="2.35544548"
                                 z3="0.84639753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.88441669"
                                 y3="0.87490094"
                                 z3="-1.96299253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.86296086"
                                 y3="-0.48588113"
                                 z3="-0.01861781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.14246393"
                                 y3="1.64146707"
                                 z3="0.99081796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.90138801"
                                 y3="1.33349361"
                                 z3="2.20464797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.82161159"
                                 y3="2.77978633"
                                 z3="1.19660081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.45477309"
                                 y3="2.08386044"
                                 z3="0.60908526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.51681969"
                                 y3="0.51938438"
                                 z3="1.41719938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.14116982"
                                 y3="0.61176076"
                                 z3="-0.29648019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.83931886"
                                 y3="1.15703059"
                                 z3="-1.67902975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.02398127"
                                 y3="3.94304275"
                                 z3="-3.66297251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.31799083"
                                 y3="4.52571483"
                                 z3="-2.0376486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.99377948"
                                 y3="2.97786742"
                                 z3="-2.54968557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.75469818"
                                 y3="3.25583626"
                                 z3="-1.8120456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.74854845"
                                 y3="4.70418989"
                                 z3="-1.68140422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.39583312"
                                 y3="4.03420065"
                                 z3="-3.25959414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.77364994"
                                 y3="-3.47974147"
                                 z3="-1.65088155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.3528187"
                                 y3="-2.38184375"
                                 z3="-2.45288168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.09284386"
                                 y3="-0.87453768"
                                 z3="-0.59444548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.04155942"
                                 y3="-4.39134084"
                                 z3="0.83882293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.07112978"
                                 y3="-1.67636438"
                                 z3="3.04959511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.26293413"
                                 y3="-2.30938168"
                                 z3="1.93885392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.60216309"
                                 y3="-0.81095023"
                                 z3="0.65395318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.00952812"
                                 y3="0.62781499"
                                 z3="2.46501992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.18522167"
                                 y3="1.48565079"
                                 z3="-0.01826061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.59088132"
                                 y3="2.92456718"
                                 z3="1.80129753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.68260715"
                                 y3="3.36497424"
                                 z3="0.55250611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0731,-1.432,-1.4136;2.4097,-2.5843,-.0406;-1.6381,-3.2772,1.5491;2.2352,.972,.1911;2.6913,.9383,-1.2392;2.8599,-.2881,-.3825;3.0761,1.7179,1.1983;.7571,1.0412,.4888;3.8899,1.6843,-1.702;2.1095,-1.5512,-.5769;3.8727,2.94,-2.1505;5.1197,3.6237,-2.6221;2.6237,3.7645,-2.2251;.201,-2.559,-1.5312;-.7168,-2.6464,-.366;-1.7725,-1.7386,-.0348;-.6844,-3.5495,.6397;-2.291,-2.167,1.1389;-3.3897,-1.6524,2.0028;-3.7712,-.2497,1.6125;-4.9401,.0081,.9087;-2.9309,.8157,1.926;-5.2689,1.3022,.5277;-3.2545,2.108,1.5478;-4.4271,2.3554,.8464;1.8844,.8749,-1.963;3.863,-.4859,-.0186;4.1425,1.6415,.9908;2.9014,1.3335,2.2046;2.8216,2.7798,1.1966;.4548,2.0839,.6091;.5168,.5194,1.4172;.1412,.6118,-.2965;4.8393,1.157,-1.679;5.024,3.943,-3.663;5.318,4.5257,-2.0376;5.9938,2.9779,-2.5497;1.7547,3.2558,-1.812;2.7485,4.7042,-1.6814;2.3958,4.0342,-3.2596;.7736,-3.4797,-1.6509;-.3528,-2.3818,-2.4529;-2.0928,-.8745,-.5944;-.0416,-4.3913,.8388;-3.0711,-1.6764,3.0496;-4.2629,-2.3094,1.9389;-5.6022,-.811,.654;-2.0095,.6278,2.465;-6.1852,1.4857,-.0183;-2.5909,2.9246,1.8013;-4.6826,3.365,.5525;</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="1.073092"
                        y3="-1.43198"
                        z3="-1.413616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.409746"
                        y3="-2.584309"
                        z3="-0.040624"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.638123"
                        y3="-3.277161"
                        z3="1.549055"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.235193"
                        y3="0.972046"
                        z3="0.191119"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.691256"
                        y3="0.938259"
                        z3="-1.239162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.859947"
                        y3="-0.288062"
                        z3="-0.38246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.076078"
                        y3="1.717923"
                        z3="1.19833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.757057"
                        y3="1.04124"
                        z3="0.488807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.889881"
                        y3="1.68429"
                        z3="-1.701958"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.109539"
                        y3="-1.551211"
                        z3="-0.57687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.872701"
                        y3="2.940004"
                        z3="-2.150523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.119681"
                        y3="3.623739"
                        z3="-2.622051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.623657"
                        y3="3.764487"
                        z3="-2.225057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.200992"
                        y3="-2.559017"
                        z3="-1.531185"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.716795"
                        y3="-2.646378"
                        z3="-0.366022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.772498"
                        y3="-1.738581"
                        z3="-0.034848"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.684389"
                        y3="-3.549541"
                        z3="0.639722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.291037"
                        y3="-2.166968"
                        z3="1.138879"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.389708"
                        y3="-1.652372"
                        z3="2.002824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.771168"
                        y3="-0.249681"
                        z3="1.612549"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.940073"
                        y3="0.008052"
                        z3="0.908746"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.930894"
                        y3="0.815673"
                        z3="1.926036"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.268944"
                        y3="1.30222"
                        z3="0.527667"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.254501"
                        y3="2.108004"
                        z3="1.547843"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.427103"
                        y3="2.355445"
                        z3="0.846398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.884417"
                        y3="0.874901"
                        z3="-1.962993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.862961"
                        y3="-0.485881"
                        z3="-0.018618"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.142464"
                        y3="1.641467"
                        z3="0.990818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.901388"
                        y3="1.333494"
                        z3="2.204648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.821612"
                        y3="2.779786"
                        z3="1.196601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.454773"
                        y3="2.08386"
                        z3="0.609085"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.51682"
                        y3="0.519384"
                        z3="1.417199"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.14117"
                        y3="0.611761"
                        z3="-0.29648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.839319"
                        y3="1.157031"
                        z3="-1.67903"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.023981"
                        y3="3.943043"
                        z3="-3.662973"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.317991"
                        y3="4.525715"
                        z3="-2.037649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.993779"
                        y3="2.977867"
                        z3="-2.549686"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.754698"
                        y3="3.255836"
                        z3="-1.812046"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.748548"
                        y3="4.70419"
                        z3="-1.681404"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.395833"
                        y3="4.034201"
                        z3="-3.259594"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.77365"
                        y3="-3.479741"
                        z3="-1.650882"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.352819"
                        y3="-2.381844"
                        z3="-2.452882"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.092844"
                        y3="-0.874538"
                        z3="-0.594445"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.041559"
                        y3="-4.391341"
                        z3="0.838823"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.07113"
                        y3="-1.676364"
                        z3="3.049595"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.262934"
                        y3="-2.309382"
                        z3="1.938854"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.602163"
                        y3="-0.81095"
                        z3="0.653953"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.009528"
                        y3="0.627815"
                        z3="2.46502"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.185222"
                        y3="1.485651"
                        z3="-0.018261"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.590881"
                        y3="2.924567"
                        z3="1.801298"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.682607"
                        y3="3.364974"
                        z3="0.552506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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               </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">-1079.72906281</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2144.79754810</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3224.52661091</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5727.72449097</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2503.19788006</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64499886</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91593605</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447768</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000148044504</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000148044504</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000296089009</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.468258255605</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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17.8973 17.9510 18.2802 18.3063 18.3735 18.7709 18.8268 18.9843 19.0933 19.3376 19.4059 19.5432 19.6601 19.8352 20.0337 20.1655 20.1911 20.3313 20.4371 20.4773 20.6865 20.7405 21.0345 21.0511 21.1679 21.1845 21.2538 21.6961 21.7661 22.0860 22.1818 22.2541 22.3572 22.3940 22.6637 22.7322 22.8664 22.9781 23.1697 23.4909 23.7564 23.8106 23.9283 24.0015 24.2759 24.3561 24.3989 24.5911 24.7134 25.0414 25.1061 25.2726 25.5159 25.6363 25.7310 25.7633 25.9340 26.1531 26.2494 26.3657 26.6336 26.9143 27.0048 27.0394 27.1839 27.4617 27.4961 27.5954 27.8285 27.9106 28.0262 28.2025 28.4075 28.4716 28.5649 28.7882 28.8978 28.9401 29.1159 29.1950 29.3017 29.3963 29.4625 29.5187 29.6265 29.7814 29.8413 29.9273 29.9958 30.0511 30.5171 30.6413 30.9085 31.0524 31.0834 31.2985 31.4035 31.4743 31.5888 31.6895 31.7982 31.9456 32.0271 32.1230 32.1809 32.3235 32.4493 32.6680 32.9144 33.0182 33.0912 33.1721 33.3320 33.5347 33.7238 33.8617 33.9978 34.2038 34.2281 34.3968 34.4592 34.5479 34.8244 34.9585 35.1515 35.2201 35.4177 35.5779 35.7319 35.8398 35.9576 36.1008 36.1861 36.4670 36.6485 36.6776 36.8627 36.9853 37.0587 37.1798 37.2419 37.4391 37.5991 37.6626 37.7385 37.9111 38.0941 38.1553 38.2797 38.3915 38.4634 38.5213 38.7596 38.7820 38.9344 39.0946 39.1858 39.3558 39.5517 39.7442 39.8617 39.9746 40.1043 40.2284 40.3977 40.4679 40.4941 40.6518 40.8106 41.0096 41.0498 41.2489 41.4840 41.5206 41.6369 41.8664 41.8725 41.9466 42.0589 42.3465 42.4288 42.6144 42.7371 42.8545 42.9618 43.1074 43.1235 43.3413 43.3507 43.5559 43.6375 43.7646 43.9034 44.0416 44.0948 44.1613 44.2663 44.3829 44.7204 44.7929 44.8679 45.1686 45.3377 45.4262 45.4639 45.5398 45.8249 45.9538 45.9907 46.2233 46.4139 46.4824 46.6097 46.8020 46.9905 47.0429 47.1497 47.2577 47.4014 47.6015 47.6917 48.0497 48.1434 48.4074 48.6567 48.7125 48.7749 49.0350 49.1841 49.3524 49.6547 49.8245 49.9169 50.1328 50.3333 50.4853 50.5832 50.7469 51.0246 51.3444 51.5101 51.8592 51.9219 52.2774 52.3252 52.5364 52.8201 52.9641 53.1288 53.3144 53.6270 54.0224 54.2115 54.3387 54.7300 55.1504 55.3844 55.5310 55.6461 55.9749 56.5070 56.6843 56.8171 57.1537 57.1920 57.3002 57.6218 57.7439 58.0063 58.3433 58.4407 58.5089 58.7282 59.1166 59.3060 59.5830 59.8881 60.1302 60.1753 60.3822 60.8201 61.0128 61.2898 61.3936 61.6724 61.8860 62.1992 62.3837 62.7111 62.9034 63.0860 63.3109 63.5169 63.7768 64.2752 64.3824 64.6495 65.1387 65.3094 65.3748 65.5128 65.7898 66.6246 66.6475 66.9104 67.1541 67.2823 67.4252 67.7183 68.2237 68.5906 68.9580 69.0314 69.4228 69.7283 69.7392 70.1294 70.2749 70.5957 70.6707 70.9113 71.0525 71.2407 71.4920 71.7507 72.1329 72.2845 72.5845 72.7866 72.9321 73.0614 73.2589 73.3743 73.7944 73.8432 74.1741 74.1912 74.6352 74.9003 75.1593 75.3462 75.3816 75.5410 75.6093 75.7233 75.9213 76.0058 76.2409 76.5208 76.7629 76.8118 77.0212 77.0606 77.1663 77.3666 77.5170 77.5953 77.8053 77.9404 78.1727 78.4759 78.5409 78.6762 78.7593 78.8215 78.9120 79.1269 79.1481 79.2524 79.4088 79.5733 79.7177 79.7990 79.8725 80.0889 80.2766 80.4151 80.5262 80.8051 80.8855 81.1622 81.2608 81.4265 81.4823 81.6891 81.7999 81.9566 82.0618 82.2645 82.3650 82.6101 82.6758 82.9880 83.0239 83.1292 83.2673 83.4569 83.4655 83.5254 83.7577 83.8181 83.9334 84.2688 84.2978 84.3937 84.5164 84.6587 84.8443 84.9829 85.0773 85.1409 85.2791 85.3857 85.6011 85.6290 85.7084 85.7688 85.8456 85.9839 86.0719 86.1403 86.2564 86.4184 86.5355 86.7322 86.8818 87.0731 87.2026 87.2167 87.2952 87.4180 87.4551 87.5632 87.6773 87.9503 88.1062 88.2221 88.4158 88.4857 88.6371 88.7177 88.8375 89.0616 89.1340 89.2485 89.3669 89.4530 89.6435 89.7194 89.8651 89.9028 90.2530 90.3600 90.5412 90.6711 90.8341 90.9011 91.1851 91.2325 91.3497 91.5029 91.7648 91.8538 92.0243 92.1102 92.1899 92.3764 92.5524 92.7477 92.8291 92.9761 93.0054 93.1204 93.3610 93.4268 93.5087 93.5790 93.6770 93.7141 93.8896 93.9575 94.0968 94.3250 94.4458 94.4678 94.5456 94.6688 94.8592 95.0829 95.1863 95.2673 95.4264 95.5183 95.6360 95.8772 95.9406 96.0657 96.2390 96.2885 96.4080 96.5840 96.8119 96.9596 97.0344 97.1946 97.2779 97.3530 97.4552 97.5835 97.7910 97.9298 97.9723 98.2428 98.3712 98.5110 98.5568 98.6721 98.7696 98.9175 99.0284 99.2116 99.2843 99.4212 99.5434 99.7117 99.9936 100.1052 100.2967 100.3824 100.4667 100.5576 100.7369 101.0714 101.2892 101.3342 101.5443 101.6152 101.8491 102.0167 102.1948 102.3295 102.4528 102.4769 102.6962 102.8052 102.9516 103.1209 103.2367 103.4947 103.7363 103.8784 103.9348 104.2807 104.6103 104.6403 104.9168 105.0966 105.2388 105.3105 105.4237 105.5237 105.6595 105.6886 105.7895 105.9071 106.2815 106.5096 106.6272 106.7662 106.8770 106.9844 107.1584 107.2610 107.3190 107.5450 107.6212 107.8631 107.8859 107.9616 108.1158 108.4359 108.5512 108.9565 109.0444 109.1126 109.2011 109.2506 109.4046 109.4922 109.6635 109.7789 109.9892 110.1628 110.1890 110.3169 110.4703 110.5741 110.7443 110.9557 111.1131 111.1256 111.3998 111.4791 111.6783 111.9161 111.9914 112.0307 112.1898 112.5615 112.5889 112.7155 112.9474 113.1942 113.3677 113.5129 113.6026 113.8753 113.9952 114.2672 114.4448 114.5177 114.5863 114.6116 114.7435 114.9338 115.0145 115.2611 115.4952 115.5885 115.8048 115.8938 115.9808 116.0951 116.2679 116.4270 116.5167 116.6673 116.9598 117.0677 117.0793 117.1856 117.4433 117.5882 117.6820 117.7095 117.7971 117.9353 118.0487 118.1870 118.3736 118.4364 118.6139 118.8237 119.0390 119.2028 119.2541 119.3436 119.4766 119.5340 119.6915 119.8548 120.1478 120.2222 120.4170 120.5496 120.6851 120.7925 120.9388 121.0377 121.2559 121.4984 121.7581 121.9312 122.3516 122.4352 122.8425 122.9904 123.1028 123.3289 123.5702 123.7543 123.8432 124.0195 124.4999 124.8087 124.9552 125.0518 125.2449 125.5720 125.8569 125.9862 126.2524 126.4735 126.7189 127.0753 127.2219 127.5604 127.6105 128.0096 128.2180 128.5005 128.8760 128.9574 129.1730 129.3377 129.5824 129.7050 129.7910 129.8156 129.9065 130.2208 130.4198 130.4946 130.7408 131.0496 131.1295 131.3602 131.6168 131.9070 131.9494 132.0178 132.2667 132.4391 132.8338 133.0487 133.0836 133.5218 133.6152 133.8051 134.0440 134.4060 134.4199 134.6739 134.8181 135.1013 135.5660 135.7333 135.8884 136.1792 136.2820 136.4401 136.6681 137.3720 137.7103 138.3670 138.5950 138.7377 138.9642 139.1370 139.3035 139.7228 139.7934 140.2610 140.5374 140.9248 141.0606 141.2418 141.3989 141.6316 142.1448 142.2133 142.5161 142.5720 142.7071 142.9691 143.1946 143.4141 143.7763 144.0707 144.3070 144.4166 144.6338 144.8075 144.8862 145.1798 145.2707 145.3868 145.6535 145.7709 145.9596 146.1405 146.3739 146.8790 147.1379 147.2075 147.5050 147.7290 148.0877 148.2246 148.3311 148.4321 148.6320 148.8294 149.0770 149.1380 149.2187 149.7281 149.7345 150.1015 150.2647 150.3949 150.6631 151.0628 151.1249 151.5116 151.8581 151.9610 152.3069 152.4440 152.5102 152.5946 152.6277 153.0266 153.3495 153.7749 153.9729 154.2378 154.6009 154.7975 154.9570 155.1318 155.4153 155.9778 156.4938 156.5606 157.2269 157.4808 157.7108 157.7800 157.9794 158.4403 158.9737 159.0718 159.3370 159.4236 159.9232 160.1990 160.5006 160.9396 161.0726 161.1884 161.3123 161.8301 162.5494 162.7672 163.4987 165.1223 165.4670 166.5397 168.0003 168.4466 169.2102 170.0212 171.8901 172.5591 173.7354 176.5459 178.1594 178.6963 180.3731 182.1097 184.8194 185.0454 187.0568 187.5226 188.6316 189.0013 189.2057 189.3210 193.0521 193.9045 196.6478 199.0553 201.6058 204.3286 205.5685 207.5617 620.2720 622.3460 622.8809 626.7543 631.2141 632.7446 634.8046 635.3294 637.0182 637.3232 639.0166 639.7196 639.8952 641.9979 643.1705 643.3190 645.0211 648.1555 650.8709 651.2238 652.3348 659.5563 1199.2879 1206.1096 1210.1754</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="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.266464 -0.369212 -0.254784 0.136009 0.008505 -0.121006 -0.246893 -0.304149 -0.217892 0.348855 -0.021781 -0.212096 -0.236787 0.036506 -0.053347 -0.312151 0.011048 0.198548 -0.063916 0.029242 -0.140512 -0.181608 -0.124864 -0.111985 -0.129336 0.101209 0.081009 0.081885 0.096603 0.083311 0.085266 0.096738 0.087984 0.091237 0.085360 0.083806 0.079702 0.078730 0.083899 0.095254 0.107919 0.102141 0.144099 0.144144 0.103147 0.086096 0.108530 0.117961 0.125087 0.123650 0.125300</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2665 8.3692 8.2548 5.8640 5.9915 6.1210 6.2469 6.3041 6.2179 5.6511 6.0218 6.2121 6.2368 5.9635 6.0533 6.3122 5.9890 5.8015 6.0639 5.9708 6.1405 6.1816 6.1249 6.1120 6.1293 0.8988 0.9190 0.9181 0.9034 0.9167 0.9147 0.9033 0.9120 0.9088 0.9146 0.9162 0.9203 0.9213 0.9161 0.9047 0.8921 0.8979 0.8559 0.8559 0.8969 0.9139 0.8915 0.8820 0.8749 0.8763 0.8747</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2665 -0.3692 -0.2548 0.1360 0.0085 -0.1210 -0.2469 -0.3041 -0.2179 0.3489 -0.0218 -0.2121 -0.2368 0.0365 -0.0533 -0.3122 0.0110 0.1985 -0.0639 0.0292 -0.1405 -0.1816 -0.1249 -0.1120 -0.1293 0.1012 0.0810 0.0819 0.0966 0.0833 0.0853 0.0967 0.0880 0.0912 0.0854 0.0838 0.0797 0.0787 0.0839 0.0953 0.1079 0.1021 0.1441 0.1441 0.1031 0.0861 0.1085 0.1180 0.1251 0.1237 0.1253</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1006 2.1366 2.3080 3.7036 3.7737 3.9036 3.9051 3.9115 3.8640 4.2767 3.7357 3.9417 3.9425 3.9120 3.6847 3.9858 3.9938 3.6576 3.8520 3.6645 3.9738 3.9816 3.9634 3.9415 3.9606 1.0214 1.0327 1.0082 1.0041 1.0036 1.0032 1.0016 1.0154 1.0148 0.9978 0.9987 1.0108 1.0111 1.0007 1.0011 1.0095 0.9924 1.0047 1.0115 1.0070 1.0073 1.0114 1.0065 1.0005 1.0016 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1006 2.1366 2.3080 3.7036 3.7737 3.9036 3.9051 3.9115 3.8640 4.2767 3.7357 3.9417 3.9425 3.9120 3.6847 3.9858 3.9938 3.6576 3.8520 3.6645 3.9738 3.9816 3.9634 3.9415 3.9606 1.0214 1.0327 1.0082 1.0041 1.0036 1.0032 1.0016 1.0154 1.0148 0.9978 0.9987 1.0108 1.0111 1.0007 1.0011 1.0095 0.9924 1.0047 1.0115 1.0070 1.0073 1.0114 1.0065 1.0005 1.0016 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -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="53">1.1699 0.8977 1.9935 1.1401 1.0718 0.8992 0.8906 0.9355 0.9559 0.9427 0.9322 0.9991 1.0409 1.0126 0.9873 0.9922 0.9939 0.9886 0.9936 0.9782 1.8555 1.0025 0.9685 0.9652 0.9822 0.9857 0.9981 1.0005 0.9861 0.9865 0.8989 1.0251 0.9919 1.2123 1.6808 1.6507 0.9573 0.9688 0.9336 0.8638 1.0280 0.9991 1.3914 1.3596 1.4492 0.9767 1.4568 0.9833 1.4393 0.9774 1.4176 0.9777 0.9748</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025777478</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754840287714</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">14.08038 -14.63033 -0.54995 25.23702 -24.23253 1.00449 -5.43701 5.09383 -0.34318</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.19550</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.03872</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
