<?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="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">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 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="0.316622"
                        y3="-2.842977"
                        z3="-0.243487"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.558991"
                        y3="-1.387949"
                        z3="-1.702363"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.015584"
                        y3="1.947759"
                        z3="-1.050252"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.669944"
                        y3="-1.103011"
                        z3="0.613549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.239609"
                        y3="-1.866941"
                        z3="-0.542062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.919212"
                        y3="-2.295839"
                        z3="0.039935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.270075"
                        y3="-1.308084"
                        z3="1.983224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.168383"
                        y3="0.302234"
                        z3="0.387114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.425809"
                        y3="-2.752069"
                        z3="-0.408096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.679946"
                        y3="-2.10652"
                        z3="-0.744191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.689047"
                        y3="-2.327703"
                        z3="-0.365945"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.834153"
                        y3="-3.287858"
                        z3="-0.259648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.071829"
                        y3="-0.880808"
                        z3="-0.429521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.609644"
                        y3="-2.694249"
                        z3="-0.834592"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.344429"
                        y3="-1.521569"
                        z3="-0.248741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.341552"
                        y3="-0.290542"
                        z3="-0.892444"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.009739"
                        y3="-1.656917"
                        z3="0.965058"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.01122"
                        y3="0.788386"
                        z3="-0.333695"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.676358"
                        y3="-0.574693"
                        z3="1.516128"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.687971"
                        y3="0.652672"
                        z3="0.872049"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.930407"
                        y3="3.152713"
                        z3="-0.419062"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.681761"
                        y3="4.194489"
                        z3="-0.944569"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.090856"
                        y3="3.369453"
                        z3="0.667472"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.591114"
                        y3="5.457371"
                        z3="-0.38082"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.019481"
                        y3="4.635213"
                        z3="1.228182"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.766025"
                        y3="5.683792"
                        z3="0.710679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.144358"
                        y3="-1.362354"
                        z3="-1.50051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.923079"
                        y3="-3.178197"
                        z3="0.671244"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.547869"
                        y3="-1.050604"
                        z3="2.759826"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.592065"
                        y3="-2.335047"
                        z3="2.149007"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.144548"
                        y3="-0.667893"
                        z3="2.116419"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.367192"
                        y3="0.548598"
                        z3="1.086821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.981185"
                        y3="1.011518"
                        z3="0.557973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.793846"
                        y3="0.463362"
                        z3="-0.620572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.238708"
                        y3="-3.821152"
                        z3="-0.364036"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.497967"
                        y3="-4.322844"
                        z3="-0.212098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.507783"
                        y3="-3.193189"
                        z3="-1.114924"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.433633"
                        y3="-3.086908"
                        z3="0.631727"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.211835"
                        y3="-0.216734"
                        z3="-0.48922"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.657813"
                        y3="-0.596415"
                        z3="0.447973"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.705149"
                        y3="-0.687166"
                        z3="-1.29897"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.531996"
                        y3="-2.610467"
                        z3="-1.919343"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.130282"
                        y3="-3.62289"
                        z3="-0.601784"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.814705"
                        y3="-0.162406"
                        z3="-1.828741"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.01174"
                        y3="-2.610983"
                        z3="1.477341"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.204449"
                        y3="-0.685621"
                        z3="2.453921"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.222762"
                        y3="1.489644"
                        z3="1.302111"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.326191"
                        y3="4.009465"
                        z3="-1.793874"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.492718"
                        y3="2.561592"
                        z3="1.069051"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.177132"
                        y3="6.266885"
                        z3="-0.795677"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.365076"
                        y3="4.802277"
                        z3="2.073568"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.702112"
                        y3="6.668936"
                        z3="1.152143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3166,-2.843,-.2435;-.559,-1.3879,-1.7024;3.0156,1.9478,-1.0503;-2.6699,-1.103,.6135;-3.2396,-1.8669,-.5421;-1.9192,-2.2958,.0399;-3.2701,-1.3081,1.9832;-2.1684,.3022,.3871;-4.4258,-2.7521,-.4081;-.6799,-2.1065,-.7442;-5.689,-2.3277,-.3659;-6.8342,-3.2879,-.2596;-6.0718,-.8808,-.4295;1.6096,-2.6942,-.8346;2.3444,-1.5216,-.2487;2.3416,-.2905,-.8924;3.0097,-1.6569,.9651;3.0112,.7884,-.3337;3.6764,-.5747,1.5161;3.688,.6527,.872;2.9304,3.1527,-.4191;3.6818,4.1945,-.9446;2.0909,3.3695,.6675;3.5911,5.4574,-.3808;2.0195,4.6352,1.2282;2.766,5.6838,.7107;-3.1444,-1.3624,-1.5005;-1.9231,-3.1782,.6712;-2.5479,-1.0506,2.7598;-3.5921,-2.335,2.149;-4.1445,-.6679,2.1164;-1.3672,.5486,1.0868;-2.9812,1.0115,.558;-1.7938,.4634,-.6206;-4.2387,-3.8212,-.364;-6.498,-4.3228,-.2121;-7.5078,-3.1932,-1.1149;-7.4336,-3.0869,.6317;-5.2118,-.2167,-.4892;-6.6578,-.5964,.448;-6.7051,-.6872,-1.299;1.532,-2.6105,-1.9193;2.1303,-3.6229,-.6018;1.8147,-.1624,-1.8287;3.0117,-2.611,1.4773;4.2044,-.6856,2.4539;4.2228,1.4896,1.3021;4.3262,4.0095,-1.7939;1.4927,2.5616,1.0691;4.1771,6.2669,-.7957;1.3651,4.8023,2.0736;2.7021,6.6689,1.1521;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2204.3244962015 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">1</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">6.812e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.577 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">2.241 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.876 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.3166225"
                                 y3="-2.84297736"
                                 z3="-0.2434875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.55899092"
                                 y3="-1.38794922"
                                 z3="-1.70236315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.01558424"
                                 y3="1.94775882"
                                 z3="-1.05025208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.66994368"
                                 y3="-1.10301149"
                                 z3="0.61354936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.23960934"
                                 y3="-1.86694131"
                                 z3="-0.54206207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9192123"
                                 y3="-2.29583896"
                                 z3="0.03993522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.27007508"
                                 y3="-1.30808379"
                                 z3="1.98322399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.16838281"
                                 y3="0.30223363"
                                 z3="0.38711351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.42580923"
                                 y3="-2.75206873"
                                 z3="-0.40809551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.67994595"
                                 y3="-2.10652028"
                                 z3="-0.74419083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.68904722"
                                 y3="-2.32770307"
                                 z3="-0.36594521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.83415263"
                                 y3="-3.28785762"
                                 z3="-0.25964828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.0718287"
                                 y3="-0.88080778"
                                 z3="-0.4295211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.60964395"
                                 y3="-2.69424875"
                                 z3="-0.83459245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.34442873"
                                 y3="-1.52156867"
                                 z3="-0.24874107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.34155209"
                                 y3="-0.29054248"
                                 z3="-0.89244437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.0097392"
                                 y3="-1.65691687"
                                 z3="0.96505812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.01122036"
                                 y3="0.78838598"
                                 z3="-0.33369535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.67635753"
                                 y3="-0.57469262"
                                 z3="1.51612838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.68797055"
                                 y3="0.65267196"
                                 z3="0.87204948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.93040726"
                                 y3="3.15271262"
                                 z3="-0.41906192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6817609"
                                 y3="4.19448853"
                                 z3="-0.94456877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.09085592"
                                 y3="3.36945262"
                                 z3="0.66747206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.5911143"
                                 y3="5.45737136"
                                 z3="-0.38082011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.01948075"
                                 y3="4.63521294"
                                 z3="1.22818218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.76602452"
                                 y3="5.68379226"
                                 z3="0.71067945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1443579"
                                 y3="-1.36235352"
                                 z3="-1.50051045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.92307947"
                                 y3="-3.17819686"
                                 z3="0.67124415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.54786912"
                                 y3="-1.05060391"
                                 z3="2.75982612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.59206451"
                                 y3="-2.33504659"
                                 z3="2.14900701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.14454833"
                                 y3="-0.66789269"
                                 z3="2.11641922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.3671922"
                                 y3="0.54859791"
                                 z3="1.08682077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.98118451"
                                 y3="1.0115182"
                                 z3="0.55797323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.79384567"
                                 y3="0.46336151"
                                 z3="-0.620572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.23870814"
                                 y3="-3.82115214"
                                 z3="-0.36403614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.49796699"
                                 y3="-4.32284426"
                                 z3="-0.21209839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.50778279"
                                 y3="-3.19318875"
                                 z3="-1.11492404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.43363282"
                                 y3="-3.08690787"
                                 z3="0.6317266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.21183508"
                                 y3="-0.21673404"
                                 z3="-0.48921991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.65781259"
                                 y3="-0.59641503"
                                 z3="0.44797327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.70514904"
                                 y3="-0.68716589"
                                 z3="-1.29896967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.53199561"
                                 y3="-2.61046674"
                                 z3="-1.91934294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.13028177"
                                 y3="-3.62288957"
                                 z3="-0.60178425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.81470538"
                                 y3="-0.16240604"
                                 z3="-1.8287415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.01174021"
                                 y3="-2.61098258"
                                 z3="1.47734072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.20444887"
                                 y3="-0.68562086"
                                 z3="2.45392104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.22276203"
                                 y3="1.48964402"
                                 z3="1.302111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.3261909"
                                 y3="4.00946498"
                                 z3="-1.79387413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.49271812"
                                 y3="2.56159228"
                                 z3="1.06905119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.17713173"
                                 y3="6.26688456"
                                 z3="-0.79567734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.36507637"
                                 y3="4.8022766"
                                 z3="2.07356786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.70211212"
                                 y3="6.66893599"
                                 z3="1.15214279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" 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 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3166,-2.843,-.2435;-.559,-1.3879,-1.7024;3.0156,1.9478,-1.0503;-2.6699,-1.103,.6135;-3.2396,-1.8669,-.5421;-1.9192,-2.2958,.0399;-3.2701,-1.3081,1.9832;-2.1684,.3022,.3871;-4.4258,-2.7521,-.4081;-.6799,-2.1065,-.7442;-5.689,-2.3277,-.3659;-6.8342,-3.2879,-.2596;-6.0718,-.8808,-.4295;1.6096,-2.6942,-.8346;2.3444,-1.5216,-.2487;2.3416,-.2905,-.8924;3.0097,-1.6569,.9651;3.0112,.7884,-.3337;3.6764,-.5747,1.5161;3.688,.6527,.872;2.9304,3.1527,-.4191;3.6818,4.1945,-.9446;2.0909,3.3695,.6675;3.5911,5.4574,-.3808;2.0195,4.6352,1.2282;2.766,5.6838,.7107;-3.1444,-1.3624,-1.5005;-1.9231,-3.1782,.6712;-2.5479,-1.0506,2.7598;-3.5921,-2.335,2.149;-4.1445,-.6679,2.1164;-1.3672,.5486,1.0868;-2.9812,1.0115,.558;-1.7938,.4634,-.6206;-4.2387,-3.8212,-.364;-6.498,-4.3228,-.2121;-7.5078,-3.1932,-1.1149;-7.4336,-3.0869,.6317;-5.2118,-.2167,-.4892;-6.6578,-.5964,.448;-6.7051,-.6872,-1.299;1.532,-2.6105,-1.9193;2.1303,-3.6229,-.6018;1.8147,-.1624,-1.8287;3.0117,-2.611,1.4773;4.2044,-.6856,2.4539;4.2228,1.4896,1.3021;4.3262,4.0095,-1.7939;1.4927,2.5616,1.0691;4.1771,6.2669,-.7957;1.3651,4.8023,2.0736;2.7021,6.6689,1.1521;</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>
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                        id="a1"
                        x3="0.316622"
                        y3="-2.842977"
                        z3="-0.243487"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.558991"
                        y3="-1.387949"
                        z3="-1.702363"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.015584"
                        y3="1.947759"
                        z3="-1.050252"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.669944"
                        y3="-1.103011"
                        z3="0.613549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.239609"
                        y3="-1.866941"
                        z3="-0.542062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.919212"
                        y3="-2.295839"
                        z3="0.039935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.270075"
                        y3="-1.308084"
                        z3="1.983224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.168383"
                        y3="0.302234"
                        z3="0.387114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.425809"
                        y3="-2.752069"
                        z3="-0.408096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.679946"
                        y3="-2.10652"
                        z3="-0.744191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.689047"
                        y3="-2.327703"
                        z3="-0.365945"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.834153"
                        y3="-3.287858"
                        z3="-0.259648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.071829"
                        y3="-0.880808"
                        z3="-0.429521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.609644"
                        y3="-2.694249"
                        z3="-0.834592"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.344429"
                        y3="-1.521569"
                        z3="-0.248741"/>
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                        id="a16"
                        x3="2.341552"
                        y3="-0.290542"
                        z3="-0.892444"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.009739"
                        y3="-1.656917"
                        z3="0.965058"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.01122"
                        y3="0.788386"
                        z3="-0.333695"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.676358"
                        y3="-0.574693"
                        z3="1.516128"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.687971"
                        y3="0.652672"
                        z3="0.872049"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.930407"
                        y3="3.152713"
                        z3="-0.419062"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.681761"
                        y3="4.194489"
                        z3="-0.944569"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.090856"
                        y3="3.369453"
                        z3="0.667472"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.591114"
                        y3="5.457371"
                        z3="-0.38082"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.019481"
                        y3="4.635213"
                        z3="1.228182"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.766025"
                        y3="5.683792"
                        z3="0.710679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.144358"
                        y3="-1.362354"
                        z3="-1.50051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.923079"
                        y3="-3.178197"
                        z3="0.671244"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.547869"
                        y3="-1.050604"
                        z3="2.759826"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.592065"
                        y3="-2.335047"
                        z3="2.149007"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.144548"
                        y3="-0.667893"
                        z3="2.116419"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.367192"
                        y3="0.548598"
                        z3="1.086821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.981185"
                        y3="1.011518"
                        z3="0.557973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.793846"
                        y3="0.463362"
                        z3="-0.620572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.238708"
                        y3="-3.821152"
                        z3="-0.364036"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.497967"
                        y3="-4.322844"
                        z3="-0.212098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.507783"
                        y3="-3.193189"
                        z3="-1.114924"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.433633"
                        y3="-3.086908"
                        z3="0.631727"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.211835"
                        y3="-0.216734"
                        z3="-0.48922"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.657813"
                        y3="-0.596415"
                        z3="0.447973"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.705149"
                        y3="-0.687166"
                        z3="-1.29897"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.531996"
                        y3="-2.610467"
                        z3="-1.919343"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.130282"
                        y3="-3.62289"
                        z3="-0.601784"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.814705"
                        y3="-0.162406"
                        z3="-1.828741"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.01174"
                        y3="-2.610983"
                        z3="1.477341"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.204449"
                        y3="-0.685621"
                        z3="2.453921"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.222762"
                        y3="1.489644"
                        z3="1.302111"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.326191"
                        y3="4.009465"
                        z3="-1.793874"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.492718"
                        y3="2.561592"
                        z3="1.069051"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.177132"
                        y3="6.266885"
                        z3="-0.795677"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.365076"
                        y3="4.802277"
                        z3="2.073568"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.702112"
                        y3="6.668936"
                        z3="1.152143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3166,-2.843,-.2435;-.559,-1.3879,-1.7024;3.0156,1.9478,-1.0503;-2.6699,-1.103,.6135;-3.2396,-1.8669,-.5421;-1.9192,-2.2958,.0399;-3.2701,-1.3081,1.9832;-2.1684,.3022,.3871;-4.4258,-2.7521,-.4081;-.6799,-2.1065,-.7442;-5.689,-2.3277,-.3659;-6.8342,-3.2879,-.2596;-6.0718,-.8808,-.4295;1.6096,-2.6942,-.8346;2.3444,-1.5216,-.2487;2.3416,-.2905,-.8924;3.0097,-1.6569,.9651;3.0112,.7884,-.3337;3.6764,-.5747,1.5161;3.688,.6527,.872;2.9304,3.1527,-.4191;3.6818,4.1945,-.9446;2.0909,3.3695,.6675;3.5911,5.4574,-.3808;2.0195,4.6352,1.2282;2.766,5.6838,.7107;-3.1444,-1.3624,-1.5005;-1.9231,-3.1782,.6712;-2.5479,-1.0506,2.7598;-3.5921,-2.335,2.149;-4.1445,-.6679,2.1164;-1.3672,.5486,1.0868;-2.9812,1.0115,.558;-1.7938,.4634,-.6206;-4.2387,-3.8212,-.364;-6.498,-4.3228,-.2121;-7.5078,-3.1932,-1.1149;-7.4336,-3.0869,.6317;-5.2118,-.2167,-.4892;-6.6578,-.5964,.448;-6.7051,-.6872,-1.299;1.532,-2.6105,-1.9193;2.1303,-3.6229,-.6018;1.8147,-.1624,-1.8287;3.0117,-2.611,1.4773;4.2044,-.6856,2.4539;4.2228,1.4896,1.3021;4.3262,4.0095,-1.7939;1.4927,2.5616,1.0691;4.1771,6.2669,-.7957;1.3651,4.8023,2.0736;2.7021,6.6689,1.1521;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1117.84720360</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2204.32449620</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3322.17169980</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5897.46964411</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2575.29794431</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70651126</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85930766</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448205</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.999955567469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999955567469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999911134939</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.231436856720</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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16.9095 17.0242 17.1461 17.3217 17.5152 17.6205 17.6705 17.7848 17.9841 18.0890 18.3058 18.3469 18.5573 18.6843 18.8876 18.9489 19.0658 19.2346 19.3902 19.6275 19.6541 19.8712 19.9193 19.9909 20.1632 20.2346 20.2464 20.5098 20.5514 20.6266 20.7998 21.0411 21.1554 21.1837 21.3750 21.5158 21.5474 21.7955 21.8102 22.0443 22.1720 22.3718 22.6512 22.7954 22.8937 23.0812 23.1722 23.3542 23.4460 23.7076 23.7425 23.8887 23.9390 24.0651 24.2459 24.3635 24.4021 24.7212 24.7557 24.8661 24.9167 25.0872 25.3454 25.4526 25.6277 25.7845 25.9206 26.1356 26.3644 26.5304 26.7211 26.8525 26.9309 27.0383 27.2506 27.3181 27.4670 27.5570 27.6359 27.7693 27.9794 28.1445 28.2876 28.3990 28.5228 28.6021 28.7356 28.8156 28.9206 28.9843 29.1117 29.2062 29.2516 29.3648 29.5409 29.6729 29.7302 29.7580 29.9740 30.0765 30.1058 30.1802 30.2740 30.6910 30.8062 30.9246 31.1624 31.2080 31.4260 31.4819 31.5715 31.6039 31.7681 31.8781 32.0156 32.1955 32.2877 32.5370 32.6159 32.6394 32.7376 32.9963 33.0897 33.2410 33.3604 33.5418 33.6150 33.6826 33.8501 34.0515 34.3162 34.4385 34.5134 34.6444 34.7587 35.0134 35.1120 35.1515 35.3464 35.4344 35.5907 35.6668 35.7708 36.0690 36.1741 36.3020 36.3328 36.6061 36.7504 36.9199 36.9695 37.1226 37.3082 37.4439 37.5173 37.6829 37.7666 37.8834 37.9982 38.1180 38.1604 38.3304 38.3487 38.5058 38.6388 38.7022 38.8375 38.8835 39.0755 39.2616 39.2943 39.4305 39.5333 39.6967 39.7515 40.0076 40.1442 40.2077 40.3199 40.4911 40.6241 40.8379 40.8906 41.0106 41.1759 41.2891 41.5340 41.6107 41.7497 41.8174 41.9655 42.0492 42.2011 42.2715 42.4130 42.5589 42.6151 42.7841 42.8216 43.0232 43.1509 43.3806 43.4571 43.5977 43.6956 43.8072 43.8160 44.0080 44.0854 44.2476 44.4832 44.5498 44.6163 44.7981 44.9074 45.0350 45.2502 45.4216 45.5294 45.6730 45.7207 45.8785 45.9243 46.0414 46.1961 46.3388 46.4550 46.5859 46.6863 46.7920 47.0045 47.2922 47.3688 47.4645 47.5431 47.6411 47.8660 48.0598 48.1775 48.2610 48.4252 48.7023 48.8849 48.9771 49.2049 49.2528 49.4944 49.7314 49.9745 50.0920 50.4204 50.4447 50.4940 50.7025 50.7719 51.1756 51.7005 51.8621 52.1768 52.2978 52.3597 52.6895 52.8512 52.9459 53.1819 53.7232 53.9432 54.1028 54.3447 54.6676 55.0401 55.0716 55.4572 55.5858 55.8444 55.9513 56.2410 56.2501 56.3209 56.6387 56.9697 57.1843 57.3209 57.5790 57.8803 58.0235 58.2217 58.3145 58.7133 59.0430 59.2857 59.5279 59.7093 59.9763 60.0158 60.4300 60.6430 60.7707 61.0471 61.2374 61.3529 61.6429 61.7954 62.2717 62.6537 62.9773 63.3023 63.3926 63.4808 63.7382 64.0704 64.1398 64.3559 64.6829 64.9701 65.1820 65.3787 65.6434 65.8665 66.0466 66.5629 66.8753 66.9620 67.0297 67.3878 67.5293 67.6340 67.8739 68.2612 68.4401 68.6145 68.9455 69.2039 69.6005 69.8393 70.0861 70.1995 70.3437 70.4918 70.9152 71.3503 71.5589 71.6964 71.9655 72.0740 72.4422 72.7404 72.8031 73.1331 73.3278 73.4200 73.6808 73.9781 74.1710 74.3934 74.5087 74.7440 74.9499 75.0019 75.1505 75.3053 75.6222 75.6463 76.0512 76.1120 76.4529 76.5022 76.6368 76.7732 76.8969 76.9830 77.3361 77.4565 77.5537 77.6116 77.8858 78.0381 78.2144 78.3324 78.4592 78.4880 78.7123 78.7222 78.9265 78.9965 79.2847 79.2888 79.3859 79.5051 79.5412 79.5932 79.6657 79.8422 79.9444 80.0222 80.1650 80.5206 80.6480 81.0120 81.1119 81.3104 81.4054 81.5135 81.6852 81.8694 81.9798 82.1011 82.3079 82.3842 82.5613 82.5901 82.6894 82.8208 82.9855 83.0746 83.1509 83.2645 83.2984 83.4759 83.5040 83.6477 83.8456 83.9193 84.0542 84.2703 84.2844 84.5356 84.6863 84.8652 85.0017 85.0125 85.0676 85.1690 85.3433 85.4577 85.5758 85.5932 85.7020 85.9242 85.9972 86.1166 86.1373 86.3429 86.4590 86.5842 86.6030 86.6681 86.8857 86.9861 87.0832 87.2797 87.5415 87.5700 87.8047 87.9923 88.1417 88.1692 88.3496 88.5103 88.5237 88.6817 88.8240 88.8713 89.0022 89.1500 89.2074 89.3445 89.4990 89.5914 89.6718 89.7892 89.9645 90.0196 90.2237 90.3812 90.5604 90.7150 90.8783 90.9802 91.2295 91.3139 91.4547 91.4895 91.8603 92.0919 92.1128 92.2642 92.3768 92.4496 92.6508 92.6887 92.7777 92.8787 92.9205 93.0000 93.2389 93.2865 93.3414 93.4721 93.6133 93.7153 93.8522 93.8789 94.0229 94.1355 94.2116 94.3777 94.4581 94.6715 94.8708 94.9363 95.1379 95.2034 95.2102 95.4212 95.5057 95.5741 95.5909 95.8334 95.9896 96.3607 96.4067 96.4951 96.6615 96.7179 96.8660 96.9208 97.1772 97.2757 97.3879 97.4425 97.6087 97.7443 97.9562 98.0212 98.1473 98.2133 98.2890 98.3520 98.4498 98.5656 98.6192 98.8091 98.9435 99.0561 99.1266 99.3524 99.4418 99.6196 99.6756 99.9066 100.1718 100.3106 100.4627 100.5779 100.7083 100.8567 101.0992 101.3338 101.5255 101.5909 101.8037 101.8831 102.1908 102.3661 102.5181 102.6408 102.6943 102.9089 103.2668 103.4707 103.6338 103.7304 103.9590 104.0208 104.1995 104.3437 104.7768 104.8310 104.9020 105.0306 105.2720 105.4207 105.4907 105.5719 105.6213 105.6687 105.7540 105.9305 106.1865 106.3282 106.3993 106.5834 106.6931 106.7199 106.9216 107.0007 107.0567 107.2677 107.3771 107.5549 107.8191 107.9433 108.0458 108.1001 108.2565 108.4632 108.6983 108.7847 108.8993 108.9855 109.1525 109.2343 109.4110 109.4510 109.6220 109.8133 109.9375 110.0363 110.1430 110.3859 110.5879 110.6811 110.9224 111.0893 111.0944 111.2728 111.4930 111.5821 111.8483 112.1119 112.3237 112.4392 112.6416 112.7627 112.9101 113.0779 113.2926 113.3881 113.4616 113.6504 113.8537 114.0658 114.2853 114.4219 114.4881 114.6120 114.7270 114.8357 115.0150 115.1039 115.2809 115.4158 115.5949 115.8179 115.8422 116.1394 116.1839 116.2804 116.4553 116.5627 116.6106 116.7218 116.9018 117.0301 117.1074 117.1952 117.2635 117.4658 117.6362 117.6740 117.7760 117.9673 118.0607 118.2614 118.3720 118.4042 118.5103 118.6625 118.7087 118.8063 119.1085 119.2645 119.2878 119.4334 119.6228 119.7120 119.7870 120.0989 120.3268 120.3450 120.4599 120.6182 120.8233 120.9308 121.1652 121.1927 121.2603 121.4708 121.5226 121.8499 122.2898 122.4800 122.5843 122.6818 122.9322 123.1996 123.4452 123.6052 124.0572 124.0686 124.2808 124.5493 124.9849 125.2129 125.2803 125.8943 126.0318 126.2838 126.4014 126.4341 126.5709 126.9317 127.7995 128.0018 128.0485 128.3572 128.7323 128.8459 129.0054 129.0579 129.2550 129.4342 129.5551 129.7227 129.7648 129.9181 130.2347 130.4186 130.4867 130.6167 130.6910 130.8044 130.9273 131.1220 131.2414 131.4268 131.5831 131.7952 131.8883 132.1192 132.4874 132.5400 132.9552 133.0446 133.3017 133.5847 133.7127 134.0340 134.2862 134.5385 134.7315 134.8953 134.9880 135.1528 135.4382 135.6889 135.9131 135.9780 136.1882 136.6895 136.7975 136.9479 137.5807 138.2297 138.3797 138.5424 138.6363 138.9500 139.1800 139.2993 139.8494 139.9023 140.2290 140.2942 141.0066 141.2255 141.2992 141.3329 141.6475 142.2585 142.6215 142.8905 143.2971 143.6507 143.7371 144.2776 144.3791 144.3949 144.5164 144.5862 144.9773 145.2382 145.4063 145.4860 145.6059 145.7838 145.8183 145.9131 146.2061 146.3605 146.6515 146.9315 147.1146 147.3785 147.7550 147.9251 148.0383 148.1304 148.2078 148.2431 148.4479 148.7896 148.8686 149.2508 149.3468 149.5768 149.6408 149.9465 150.0251 150.2321 150.4242 150.5153 150.9220 151.2352 151.3874 151.6008 152.0009 152.3394 152.6669 152.7997 152.9588 153.4982 153.7448 154.0597 154.5351 154.6249 154.8350 154.9374 155.1409 155.6752 156.0977 156.4954 156.6230 156.8736 157.2773 157.3705 157.4887 157.6757 158.1231 158.1483 158.8808 159.0278 159.4175 159.8625 159.8875 160.0219 160.2066 160.8199 160.9176 161.9806 162.0503 162.7548 164.4215 164.5545 164.8024 166.0181 167.4425 169.1271 170.1426 171.6788 172.5260 172.7371 173.3473 174.4275 176.4725 177.8535 179.4235 179.9346 181.1341 182.3969 185.2943 186.1482 186.9505 187.5160 189.8502 190.0574 192.4724 192.7860 194.1804 195.7916 196.6877 199.3778 202.4210 205.0286 206.8383 206.8831 618.2003 620.1161 621.8365 626.9302 630.8195 631.7008 632.1490 633.8642 634.4102 635.3325 635.8379 636.9418 637.1748 638.7156 639.7230 642.9479 643.0573 644.8778 648.1139 650.6293 651.1792 657.5370 658.2941 1200.4955 1210.4837 1215.1568</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="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">-0.262350 -0.398790 -0.296790 0.072377 -0.025455 -0.094520 -0.247372 -0.270494 -0.190586 0.362590 -0.023926 -0.210640 -0.242935 0.043656 0.002102 -0.170695 -0.176759 0.212843 -0.109323 -0.166796 0.246452 -0.208113 -0.162472 -0.094124 -0.120569 -0.143566 0.108597 0.079407 0.095705 0.082788 0.084778 0.088480 0.081928 0.105565 0.088765 0.078966 0.086270 0.083519 0.083852 0.086696 0.098006 0.111440 0.104962 0.126315 0.109568 0.125958 0.132363 0.124539 0.133514 0.124585 0.125277 0.124413</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">8.2623 8.3988 8.2968 5.9276 6.0255 6.0945 6.2474 6.2705 6.1906 5.6374 6.0239 6.2106 6.2429 5.9563 5.9979 6.1707 6.1768 5.7872 6.1093 6.1668 5.7535 6.2081 6.1625 6.0941 6.1206 6.1436 0.8914 0.9206 0.9043 0.9172 0.9152 0.9115 0.9181 0.8944 0.9112 0.9210 0.9137 0.9165 0.9161 0.9133 0.9020 0.8886 0.8950 0.8737 0.8904 0.8740 0.8676 0.8755 0.8665 0.8754 0.8747 0.8756</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">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 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="52">-0.2623 -0.3988 -0.2968 0.0724 -0.0255 -0.0945 -0.2474 -0.2705 -0.1906 0.3626 -0.0239 -0.2106 -0.2429 0.0437 0.0021 -0.1707 -0.1768 0.2128 -0.1093 -0.1668 0.2465 -0.2081 -0.1625 -0.0941 -0.1206 -0.1436 0.1086 0.0794 0.0957 0.0828 0.0848 0.0885 0.0819 0.1056 0.0888 0.0790 0.0863 0.0835 0.0839 0.0867 0.0980 0.1114 0.1050 0.1263 0.1096 0.1260 0.1324 0.1245 0.1335 0.1246 0.1253 0.1244</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1343 2.1020 2.1092 3.7333 3.8124 3.8560 3.9052 3.9068 3.8564 4.2373 3.7380 3.9391 3.9359 3.8608 3.6816 3.9895 4.0220 3.8696 3.9497 3.9535 3.8121 4.0331 3.9343 3.9376 3.9486 3.9592 1.0266 1.0342 1.0059 1.0074 1.0020 1.0026 1.0031 1.0211 1.0132 1.0106 0.9983 0.9990 1.0109 0.9991 1.0034 1.0109 0.9948 1.0361 1.0117 1.0005 1.0034 1.0144 1.0020 0.9989 1.0002 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1343 2.1020 2.1092 3.7333 3.8124 3.8560 3.9052 3.9068 3.8564 4.2373 3.7380 3.9391 3.9359 3.8608 3.6816 3.9895 4.0220 3.8696 3.9497 3.9535 3.8121 4.0331 3.9343 3.9376 3.9486 3.9592 1.0266 1.0342 1.0059 1.0074 1.0020 1.0026 1.0031 1.0211 1.0132 1.0106 0.9983 0.9990 1.0109 0.9991 1.0034 1.0109 0.9948 1.0361 1.0117 1.0005 1.0034 1.0144 1.0020 0.9989 1.0002 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="54">1.1753 0.8812 1.9417 0.9696 0.9606 0.9370 0.8630 0.9337 0.9538 0.9403 0.9398 0.9982 1.0336 1.0161 0.9934 0.9912 0.9912 0.9946 0.9884 0.9861 1.8567 1.0029 0.9685 0.9599 0.9980 0.9829 0.9846 1.0006 0.9885 0.9846 0.9145 1.0211 0.9931 1.3898 1.3945 1.4368 0.9620 1.4692 0.9789 1.3829 1.4231 0.9740 0.9636 1.4158 1.3671 1.4453 0.9720 1.4306 0.9645 1.4250 0.9756 1.4352 0.9729 0.9779</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024368281</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.871571881454</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-33.05369 32.79926 -0.25443 -6.02080 5.91911 -0.10169 7.90285 -6.99450 0.90835</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.94878</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.41160</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
