<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.471077"
                        y3="1.745372"
                        z3="0.26304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.121364"
                        y3="0.232306"
                        z3="-1.251233"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.247265"
                        y3="-0.035682"
                        z3="-1.368987"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.589825"
                        y3="-0.033775"
                        z3="0.65841"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.634833"
                        y3="-1.158513"
                        z3="0.914436"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.121835"
                        y3="0.25885"
                        z3="0.922647"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.178597"
                        y3="0.124575"
                        z3="-0.721842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.540616"
                        y3="0.367463"
                        z3="1.759967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.650214"
                        y3="-1.940644"
                        z3="2.17787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.20666"
                        y3="0.70949"
                        z3="-0.149112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.473604"
                        y3="-2.959219"
                        z3="2.428075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.417447"
                        y3="-3.712568"
                        z3="3.722151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.50531"
                        y3="-3.435647"
                        z3="1.451591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.506532"
                        y3="2.26426"
                        z3="-0.657559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.727746"
                        y3="1.436441"
                        z3="-0.707685"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.80614"
                        y3="1.419213"
                        z3="0.233572"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.058853"
                        y3="0.524541"
                        z3="-1.650997"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.699129"
                        y3="0.509123"
                        z3="-0.21979"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.021597"
                        y3="0.047382"
                        z3="0.279138"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.162846"
                        y3="0.461376"
                        z3="-0.618578"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.537159"
                        y3="-0.328659"
                        z3="-1.699661"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.842742"
                        y3="1.65295"
                        z3="-0.394296"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.569788"
                        y3="0.063158"
                        z3="-2.537951"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.877965"
                        y3="2.046816"
                        z3="-1.228328"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.244808"
                        y3="1.251758"
                        z3="-2.303843"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.35205"
                        y3="-1.715211"
                        z3="0.024419"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.914248"
                        y3="0.691117"
                        z3="1.895842"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.51207"
                        y3="-0.218384"
                        z3="-1.508822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.103728"
                        y3="-0.451896"
                        z3="-0.790088"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.429546"
                        y3="1.16786"
                        z3="-0.923858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.426009"
                        y3="-0.271569"
                        z3="1.752426"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.092275"
                        y3="0.286728"
                        z3="2.749264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.872744"
                        y3="1.398117"
                        z3="1.62338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.926079"
                        y3="-1.662277"
                        z3="2.938225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.648637"
                        y3="-3.323889"
                        z3="4.388928"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.210466"
                        y3="-4.77227"
                        z3="3.553551"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.375015"
                        y3="-3.662272"
                        z3="4.246687"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.544638"
                        y3="-2.829821"
                        z3="0.548436"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.500092"
                        y3="-3.428823"
                        z3="1.904059"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.309012"
                        y3="-4.468789"
                        z3="1.153472"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.282433"
                        y3="3.263267"
                        z3="-0.284431"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.944492"
                        y3="2.366661"
                        z3="-1.651557"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.899707"
                        y3="2.013709"
                        z3="1.128397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.548561"
                        y3="0.176536"
                        z3="-2.533797"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.016033"
                        y3="-1.040812"
                        z3="0.392411"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.163838"
                        y3="0.459431"
                        z3="1.279506"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.016763"
                        y3="-1.259724"
                        z3="-1.888236"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.559581"
                        y3="2.281087"
                        z3="0.442296"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.849823"
                        y3="-0.563606"
                        z3="-3.374561"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.400574"
                        y3="2.974883"
                        z3="-1.036474"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.053496"
                        y3="1.556096"
                        z3="-2.955112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.4711,1.7454,.263;-2.1214,.2323,-1.2512;2.2473,-.0357,-1.369;-4.5898,-.0338,.6584;-3.6348,-1.1585,.9144;-3.1218,.2589,.9226;-5.1786,.1246,-.7218;-5.5406,.3675,1.76;-3.6502,-1.9406,2.1779;-2.2067,.7095,-.1491;-4.4736,-2.9592,2.4281;-4.4174,-3.7126,3.7222;-5.5053,-3.4356,1.4516;-.5065,2.2643,-.6576;.7277,1.4364,-.7077;1.8061,1.4192,.2336;1.0589,.5245,-1.651;2.6991,.5091,-.2198;4.0216,.0474,.2791;5.1628,.4614,-.6186;5.5372,-.3287,-1.6997;5.8427,1.6529,-.3943;6.5698,.0632,-2.538;6.878,2.0468,-1.2283;7.2448,1.2518,-2.3038;-3.3521,-1.7152,.0244;-2.9142,.6911,1.8958;-4.5121,-.2184,-1.5088;-6.1037,-.4519,-.7901;-5.4295,1.1679,-.9239;-6.426,-.2716,1.7524;-5.0923,.2867,2.7493;-5.8727,1.3981,1.6234;-2.9261,-1.6623,2.9382;-3.6486,-3.3239,4.3889;-4.2105,-4.7723,3.5536;-5.375,-3.6623,4.2467;-5.5446,-2.8298,.5484;-6.5001,-3.4288,1.9041;-5.309,-4.4688,1.1535;-.2824,3.2633,-.2844;-.9445,2.3667,-1.6516;1.8997,2.0137,1.1284;.5486,.1765,-2.5338;4.016,-1.0408,.3924;4.1638,.4594,1.2795;5.0168,-1.2597,-1.8882;5.5596,2.2811,.4423;6.8498,-.5636,-3.3746;7.4006,2.9749,-1.0365;8.0535,1.5561,-2.9551;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2029.8751647894 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8.008e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.317 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.274 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.597 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.47107675"
                                 y3="1.74537167"
                                 z3="0.2630399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.12136396"
                                 y3="0.23230554"
                                 z3="-1.25123258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.24726528"
                                 y3="-0.03568186"
                                 z3="-1.36898691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.58982508"
                                 y3="-0.03377496"
                                 z3="0.65840996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.63483267"
                                 y3="-1.1585127"
                                 z3="0.91443647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.12183476"
                                 y3="0.25884955"
                                 z3="0.9226474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.17859675"
                                 y3="0.12457522"
                                 z3="-0.72184167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.54061565"
                                 y3="0.36746289"
                                 z3="1.75996749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.65021351"
                                 y3="-1.94064382"
                                 z3="2.17787036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.20666036"
                                 y3="0.70948957"
                                 z3="-0.14911239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.47360368"
                                 y3="-2.95921931"
                                 z3="2.42807523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.41744693"
                                 y3="-3.71256839"
                                 z3="3.72215138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.50530993"
                                 y3="-3.43564717"
                                 z3="1.45159063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.50653172"
                                 y3="2.26426013"
                                 z3="-0.65755878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.72774598"
                                 y3="1.43644088"
                                 z3="-0.70768471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8061399"
                                 y3="1.41921297"
                                 z3="0.23357202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.05885309"
                                 y3="0.52454113"
                                 z3="-1.65099681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.69912856"
                                 y3="0.50912283"
                                 z3="-0.21979037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.02159692"
                                 y3="0.04738164"
                                 z3="0.27913828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.16284606"
                                 y3="0.46137599"
                                 z3="-0.61857771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.53715947"
                                 y3="-0.32865946"
                                 z3="-1.69966138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.84274186"
                                 y3="1.65294955"
                                 z3="-0.39429583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.56978815"
                                 y3="0.06315842"
                                 z3="-2.53795118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.87796453"
                                 y3="2.04681625"
                                 z3="-1.2283284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.2448082"
                                 y3="1.25175813"
                                 z3="-2.30384329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.35205035"
                                 y3="-1.71521079"
                                 z3="0.02441854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.91424802"
                                 y3="0.69111747"
                                 z3="1.89584234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.51207034"
                                 y3="-0.21838444"
                                 z3="-1.50882216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.1037282"
                                 y3="-0.45189552"
                                 z3="-0.79008812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.4295462"
                                 y3="1.16785967"
                                 z3="-0.92385763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.42600943"
                                 y3="-0.27156854"
                                 z3="1.75242579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.09227472"
                                 y3="0.28672774"
                                 z3="2.74926422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.8727437"
                                 y3="1.39811729"
                                 z3="1.6233798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.926079"
                                 y3="-1.66227682"
                                 z3="2.93822455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.64863718"
                                 y3="-3.32388891"
                                 z3="4.3889275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.21046584"
                                 y3="-4.77227022"
                                 z3="3.55355137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.37501549"
                                 y3="-3.66227172"
                                 z3="4.24668659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.54463824"
                                 y3="-2.82982137"
                                 z3="0.5484363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.50009237"
                                 y3="-3.42882263"
                                 z3="1.90405873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.30901167"
                                 y3="-4.46878875"
                                 z3="1.15347208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.28243324"
                                 y3="3.26326717"
                                 z3="-0.28443138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.94449172"
                                 y3="2.3666607"
                                 z3="-1.65155668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.89970743"
                                 y3="2.01370936"
                                 z3="1.12839711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.5485612"
                                 y3="0.17653575"
                                 z3="-2.5337974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.01603305"
                                 y3="-1.0408122"
                                 z3="0.39241077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.16383835"
                                 y3="0.45943079"
                                 z3="1.27950593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.01676254"
                                 y3="-1.25972364"
                                 z3="-1.88823626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.55958127"
                                 y3="2.281087"
                                 z3="0.4422962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.849823"
                                 y3="-0.56360559"
                                 z3="-3.37456133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.40057426"
                                 y3="2.97488271"
                                 z3="-1.0364737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.05349555"
                                 y3="1.55609626"
                                 z3="-2.95511195">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" 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 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.4711,1.7454,.263;-2.1214,.2323,-1.2512;2.2473,-.0357,-1.369;-4.5898,-.0338,.6584;-3.6348,-1.1585,.9144;-3.1218,.2588,.9226;-5.1786,.1246,-.7218;-5.5406,.3675,1.76;-3.6502,-1.9406,2.1779;-2.2067,.7095,-.1491;-4.4736,-2.9592,2.4281;-4.4174,-3.7126,3.7222;-5.5053,-3.4356,1.4516;-.5065,2.2643,-.6576;.7277,1.4364,-.7077;1.8061,1.4192,.2336;1.0589,.5245,-1.651;2.6991,.5091,-.2198;4.0216,.0474,.2791;5.1628,.4614,-.6186;5.5372,-.3287,-1.6997;5.8427,1.6529,-.3943;6.5698,.0632,-2.538;6.878,2.0468,-1.2283;7.2448,1.2518,-2.3038;-3.3521,-1.7152,.0244;-2.9142,.6911,1.8958;-4.5121,-.2184,-1.5088;-6.1037,-.4519,-.7901;-5.4295,1.1679,-.9239;-6.426,-.2716,1.7524;-5.0923,.2867,2.7493;-5.8727,1.3981,1.6234;-2.9261,-1.6623,2.9382;-3.6486,-3.3239,4.3889;-4.2105,-4.7723,3.5536;-5.375,-3.6623,4.2467;-5.5446,-2.8298,.5484;-6.5001,-3.4288,1.9041;-5.309,-4.4688,1.1535;-.2824,3.2633,-.2844;-.9445,2.3667,-1.6516;1.8997,2.0137,1.1284;.5486,.1765,-2.5338;4.016,-1.0408,.3924;4.1638,.4594,1.2795;5.0168,-1.2597,-1.8882;5.5596,2.2811,.4423;6.8498,-.5636,-3.3746;7.4006,2.9749,-1.0365;8.0535,1.5561,-2.9551;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.471077"
                        y3="1.745372"
                        z3="0.26304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.121364"
                        y3="0.232306"
                        z3="-1.251233"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.247265"
                        y3="-0.035682"
                        z3="-1.368987"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.589825"
                        y3="-0.033775"
                        z3="0.65841"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.634833"
                        y3="-1.158513"
                        z3="0.914436"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.121835"
                        y3="0.25885"
                        z3="0.922647"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.178597"
                        y3="0.124575"
                        z3="-0.721842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.540616"
                        y3="0.367463"
                        z3="1.759967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.650214"
                        y3="-1.940644"
                        z3="2.17787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.20666"
                        y3="0.70949"
                        z3="-0.149112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.473604"
                        y3="-2.959219"
                        z3="2.428075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.417447"
                        y3="-3.712568"
                        z3="3.722151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.50531"
                        y3="-3.435647"
                        z3="1.451591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.506532"
                        y3="2.26426"
                        z3="-0.657559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.727746"
                        y3="1.436441"
                        z3="-0.707685"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.80614"
                        y3="1.419213"
                        z3="0.233572"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.058853"
                        y3="0.524541"
                        z3="-1.650997"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.699129"
                        y3="0.509123"
                        z3="-0.21979"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.021597"
                        y3="0.047382"
                        z3="0.279138"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.162846"
                        y3="0.461376"
                        z3="-0.618578"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.537159"
                        y3="-0.328659"
                        z3="-1.699661"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.842742"
                        y3="1.65295"
                        z3="-0.394296"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.569788"
                        y3="0.063158"
                        z3="-2.537951"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.877965"
                        y3="2.046816"
                        z3="-1.228328"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.244808"
                        y3="1.251758"
                        z3="-2.303843"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.35205"
                        y3="-1.715211"
                        z3="0.024419"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.914248"
                        y3="0.691117"
                        z3="1.895842"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.51207"
                        y3="-0.218384"
                        z3="-1.508822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.103728"
                        y3="-0.451896"
                        z3="-0.790088"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.429546"
                        y3="1.16786"
                        z3="-0.923858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.426009"
                        y3="-0.271569"
                        z3="1.752426"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.092275"
                        y3="0.286728"
                        z3="2.749264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.872744"
                        y3="1.398117"
                        z3="1.62338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.926079"
                        y3="-1.662277"
                        z3="2.938225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.648637"
                        y3="-3.323889"
                        z3="4.388928"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.210466"
                        y3="-4.77227"
                        z3="3.553551"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.375015"
                        y3="-3.662272"
                        z3="4.246687"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.544638"
                        y3="-2.829821"
                        z3="0.548436"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.500092"
                        y3="-3.428823"
                        z3="1.904059"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.309012"
                        y3="-4.468789"
                        z3="1.153472"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.282433"
                        y3="3.263267"
                        z3="-0.284431"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.944492"
                        y3="2.366661"
                        z3="-1.651557"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.899707"
                        y3="2.013709"
                        z3="1.128397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.548561"
                        y3="0.176536"
                        z3="-2.533797"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.016033"
                        y3="-1.040812"
                        z3="0.392411"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.163838"
                        y3="0.459431"
                        z3="1.279506"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.016763"
                        y3="-1.259724"
                        z3="-1.888236"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.559581"
                        y3="2.281087"
                        z3="0.442296"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.849823"
                        y3="-0.563606"
                        z3="-3.374561"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.400574"
                        y3="2.974883"
                        z3="-1.036474"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.053496"
                        y3="1.556096"
                        z3="-2.955112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2029.87516479</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3109.60738522</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2388.61688515</scalar>
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                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447993</scalar>
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                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000202864842</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000405729684</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.466407855101</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.6653 17.7117 17.7940 17.9577 18.0540 18.2878 18.4272 18.7283 18.8977 18.9667 19.2547 19.4111 19.5069 19.7445 19.7670 19.8355 20.0202 20.2148 20.3020 20.4542 20.5131 20.5686 20.6607 20.7443 20.8171 21.1311 21.1881 21.3889 21.5037 21.6740 21.9499 22.1903 22.2834 22.5505 22.6630 22.8901 22.9523 23.1554 23.2601 23.4244 23.5568 23.5988 23.8603 23.9764 24.0267 24.1362 24.2892 24.4632 24.5656 24.6416 24.8232 24.9454 25.1750 25.4593 25.5755 25.6506 25.7508 25.9267 26.2352 26.3697 26.4622 26.8715 26.9047 27.1162 27.2562 27.3286 27.4033 27.5627 27.6472 27.9214 28.0349 28.0891 28.2769 28.4485 28.5028 28.5767 28.6562 28.8282 28.8837 29.0262 29.1310 29.2402 29.2805 29.3544 29.4468 29.5860 29.6294 29.6691 29.8116 29.9674 29.9902 30.1026 30.4208 30.4591 30.7441 30.8559 31.1027 31.2322 31.3713 31.4170 31.5189 31.5503 31.7139 31.8325 31.9843 32.1991 32.4869 32.5689 32.7268 32.8246 32.9620 32.9706 33.1682 33.2740 33.3915 33.5220 33.6438 33.9146 33.9940 34.1072 34.3230 34.3682 34.4348 34.7963 35.0481 35.1593 35.2173 35.3349 35.3946 35.6315 35.6929 35.7692 36.0509 36.1551 36.2349 36.4186 36.6003 36.7259 36.8444 36.9857 37.1205 37.2020 37.3279 37.4533 37.5091 37.8483 37.9818 38.0295 38.1004 38.2586 38.4567 38.5012 38.6528 38.7717 38.8930 38.9494 39.0235 39.2952 39.4435 39.6251 39.6732 39.8752 39.8772 40.0577 40.2022 40.2386 40.4503 40.5385 40.8196 40.8649 41.0206 41.2194 41.2286 41.4783 41.5194 41.6124 41.8357 41.8793 42.1215 42.1711 42.3800 42.4531 42.5339 42.5809 42.7373 42.7473 42.9997 43.0567 43.2102 43.2950 43.5542 43.7010 43.7420 43.7808 43.8472 44.0061 44.1976 44.3180 44.4165 44.5330 44.6050 44.7287 44.9859 45.0220 45.0714 45.3128 45.4011 45.5409 45.7178 45.7755 45.9775 46.0705 46.2834 46.3577 46.5508 46.7144 46.8165 46.9518 47.2462 47.3366 47.6233 47.7574 47.8905 47.9727 48.2257 48.3917 48.6036 48.7263 48.8914 48.9491 49.0627 49.4163 49.7159 49.8081 49.9809 50.1197 50.2179 50.3397 50.4039 50.7631 50.8533 51.2826 51.6358 51.7891 51.9413 52.4930 52.6249 52.8461 53.0881 53.6390 53.8176 53.9966 54.4344 54.6781 54.7045 55.1945 55.4422 55.5718 55.7384 55.9006 56.1877 56.5079 56.7216 56.8889 57.1496 57.2263 57.6487 57.6664 57.9352 58.1007 58.2503 58.3382 58.7302 58.9120 59.1754 59.4632 59.5941 59.8067 60.1039 60.4542 60.5933 60.7501 61.1466 61.2184 61.4004 61.5921 61.8721 62.3725 62.4602 62.9206 63.2255 63.3277 63.5406 63.6304 63.9969 64.1697 64.6703 64.8477 65.0492 65.0795 65.9780 66.2773 66.5220 66.6483 66.7060 67.2536 67.3923 67.5723 67.6399 68.0587 68.5922 68.7404 68.9378 69.4214 69.6362 69.7043 69.9710 70.1750 70.3073 70.5368 70.6906 70.9872 71.0749 71.4314 71.5155 71.6820 71.7312 72.0981 72.1727 72.7322 72.8028 73.0056 73.2605 73.5801 73.6288 73.7528 74.0190 74.2155 74.5679 74.7038 74.8214 75.0824 75.2174 75.4299 75.5109 75.8075 75.8849 76.1483 76.2799 76.4336 76.5989 76.7624 76.8521 76.9113 77.3399 77.5067 77.6863 77.7518 77.9774 78.1326 78.3129 78.5005 78.6577 78.6968 78.7204 78.8417 78.9263 79.2248 79.3613 79.4336 79.4404 79.6063 79.6817 79.7966 80.0830 80.1024 80.2664 80.3469 80.5791 80.8426 80.9952 81.1228 81.3719 81.4192 81.6042 81.7198 81.8635 81.9439 82.1685 82.2305 82.2851 82.4362 82.7162 82.7728 82.9578 83.0370 83.1473 83.2222 83.4591 83.5706 83.5922 83.8494 83.8787 84.0823 84.1952 84.3407 84.5956 84.6593 84.7254 84.7993 84.9059 85.1033 85.1563 85.3089 85.4776 85.5518 85.5719 85.6791 85.8467 85.9355 86.0415 86.2092 86.3522 86.4616 86.5350 86.7175 86.8731 86.9288 86.9754 87.1923 87.2761 87.4733 87.5470 87.7849 87.9658 88.1773 88.3287 88.4766 88.5966 88.6303 88.7825 88.8093 88.9793 89.0463 89.2804 89.3608 89.5278 89.6659 89.7124 89.7658 89.9167 90.0588 90.2482 90.3931 90.6341 90.7866 90.9627 90.9880 91.3777 91.4764 91.4850 91.5460 91.8137 92.0263 92.1520 92.2852 92.3945 92.4438 92.6026 92.6247 92.7161 92.7564 93.0091 93.2317 93.2462 93.3027 93.5485 93.6713 93.7737 93.8487 93.9092 93.9698 94.1619 94.3132 94.4397 94.4734 94.7592 94.9410 94.9709 95.0685 95.2101 95.2542 95.3669 95.4638 95.6404 95.8691 95.9456 96.0807 96.2068 96.3257 96.5391 96.6921 96.7634 97.0538 97.1232 97.1957 97.4228 97.4615 97.5750 97.7802 97.8664 97.9734 98.1549 98.2549 98.2928 98.5191 98.6458 98.7936 98.8948 98.9272 99.0650 99.1819 99.2894 99.4015 99.5633 99.6125 99.7431 100.0253 100.0844 100.2694 100.4024 100.7065 100.8286 101.1055 101.2385 101.3728 101.6165 101.6995 101.9230 102.1732 102.2109 102.3683 102.4615 102.6746 102.7509 103.1568 103.2261 103.3325 103.3947 103.5632 103.6757 103.8223 103.9526 104.2093 104.3619 104.4442 104.7675 104.9206 105.1308 105.4073 105.5593 105.7375 105.9119 105.9267 106.0410 106.2860 106.3102 106.5508 106.7266 106.8067 106.8517 106.9657 107.1927 107.3052 107.5000 107.6141 107.7206 107.8734 108.0178 108.1172 108.2222 108.7089 108.7815 108.9303 108.9583 109.1750 109.2264 109.3175 109.4762 109.6129 109.6515 109.8364 109.8640 110.0470 110.2096 110.2501 110.3109 110.5308 110.8794 110.9048 111.0021 111.2440 111.3910 111.4217 111.8210 111.9372 112.0317 112.1992 112.3586 112.5359 112.7046 112.8249 113.0677 113.2237 113.2876 113.3579 113.5281 113.8216 113.9258 114.0846 114.2480 114.4336 114.4534 114.7252 114.7648 114.8414 114.9772 115.1233 115.2931 115.6665 115.7175 115.8044 116.0604 116.0836 116.3535 116.4984 116.6117 116.6701 116.8927 117.0293 117.1398 117.2304 117.2663 117.3563 117.4726 117.4981 117.8126 117.9569 118.1881 118.2430 118.4715 118.5916 118.7237 118.7974 118.8368 119.1048 119.1534 119.2514 119.4866 119.5658 119.9190 120.1694 120.2837 120.3649 120.4465 120.5196 120.7077 120.8576 121.0919 121.1557 121.2938 121.5188 121.7331 122.0214 122.3558 122.6245 122.8376 122.9560 123.2013 123.3989 123.5181 123.7670 124.1701 124.2552 124.5662 124.9995 125.0663 125.2214 125.5199 125.7251 126.1446 126.2575 126.3527 126.5085 126.7279 126.9436 127.2341 127.4571 127.9526 128.0993 128.6166 128.6977 129.0014 129.0891 129.1588 129.3712 129.4447 129.6913 129.8286 129.8992 130.3011 130.4645 130.7448 130.7854 130.9089 131.1959 131.4649 131.5493 131.6867 131.8123 131.9340 132.1836 132.4246 132.7054 133.0942 133.2925 133.4293 133.4350 133.6592 134.0023 134.1021 134.4884 134.5781 134.7685 134.9684 135.0452 135.2273 135.5588 135.8150 136.1667 136.3620 136.9482 137.0966 137.2097 137.6351 138.5771 138.5953 139.0118 139.0759 139.2174 139.5536 139.7616 140.1603 140.1947 140.7243 141.0332 141.1862 141.2702 141.3614 141.6695 141.8540 141.9330 142.6220 142.6799 142.8239 142.9954 143.2792 143.6495 144.0796 144.3400 144.3883 144.5870 144.6755 144.9374 145.0061 145.1727 145.4354 145.5725 145.7069 145.8143 146.0539 146.1085 146.7891 146.9194 147.1025 147.3496 147.6056 147.7107 148.0289 148.3560 148.4496 148.5795 148.7823 148.8570 149.2148 149.4681 149.5712 149.7367 149.9481 150.0281 150.3856 150.4523 150.9595 150.9631 151.3818 151.5916 151.7613 152.0573 152.2082 152.4338 152.5461 152.7125 152.7512 153.2867 153.5479 153.7121 153.9213 154.2464 154.4197 154.6506 155.0847 155.4272 155.6728 156.5119 156.6301 157.0112 157.2810 157.6427 157.7470 158.0428 158.1005 158.9666 159.1187 159.1610 159.3762 159.7803 160.0099 160.2451 160.7181 161.1234 161.5065 161.6978 162.0298 162.2153 162.5807 163.5414 164.9733 165.1945 166.1398 168.1817 168.5480 169.0373 170.0542 171.8949 172.4163 173.3749 176.6448 178.9803 179.3468 180.0855 182.5052 184.6368 185.5321 186.5415 186.8974 189.0643 189.3976 189.6488 190.0143 192.7369 193.9468 196.7665 199.3622 201.9128 204.6682 205.0956 207.0047 619.1252 621.8963 622.7284 626.8344 630.8850 632.7479 634.9881 635.2173 636.7038 637.1468 638.8051 639.1262 639.3703 641.2147 642.9888 643.1046 644.8651 647.8432 650.5724 651.0328 651.9771 659.4864 1200.2947 1206.9155 1209.9102</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.265893 -0.405349 -0.254672 0.073300 -0.029405 -0.096106 -0.268926 -0.244142 -0.183394 0.368744 -0.028764 -0.210997 -0.238959 0.058136 -0.080219 -0.281743 0.016124 0.223568 -0.136305 0.099553 -0.157089 -0.169504 -0.124104 -0.118920 -0.135771 0.107588 0.077689 0.105231 0.080437 0.087851 0.085052 0.081689 0.094785 0.089543 0.078997 0.085866 0.083753 0.082070 0.085304 0.097529 0.103610 0.108708 0.123910 0.145394 0.107574 0.094996 0.109500 0.103527 0.123394 0.122900 0.123938</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2659 8.4053 8.2547 5.9267 6.0294 6.0961 6.2689 6.2441 6.1834 5.6313 6.0288 6.2110 6.2390 5.9419 6.0802 6.2817 5.9839 5.7764 6.1363 5.9004 6.1571 6.1695 6.1241 6.1189 6.1358 0.8924 0.9223 0.8948 0.9196 0.9121 0.9149 0.9183 0.9052 0.9105 0.9210 0.9141 0.9162 0.9179 0.9147 0.9025 0.8964 0.8913 0.8761 0.8546 0.8924 0.9050 0.8905 0.8965 0.8766 0.8771 0.8761</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2659 -0.4053 -0.2547 0.0733 -0.0294 -0.0961 -0.2689 -0.2441 -0.1834 0.3687 -0.0288 -0.2110 -0.2390 0.0581 -0.0802 -0.2817 0.0161 0.2236 -0.1363 0.0996 -0.1571 -0.1695 -0.1241 -0.1189 -0.1358 0.1076 0.0777 0.1052 0.0804 0.0879 0.0851 0.0817 0.0948 0.0895 0.0790 0.0859 0.0838 0.0821 0.0853 0.0975 0.1036 0.1087 0.1239 0.1454 0.1076 0.0950 0.1095 0.1035 0.1234 0.1229 0.1239</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1327 2.0959 2.3164 3.7196 3.8200 3.8710 3.9024 3.9093 3.8509 4.2188 3.7387 3.9394 3.9367 3.8825 3.6801 4.0521 3.9737 3.6247 3.8886 3.6034 4.0126 4.0059 3.9561 3.9593 3.9639 1.0261 1.0357 1.0227 1.0019 1.0030 1.0026 1.0073 1.0055 1.0130 1.0106 0.9980 0.9988 1.0116 0.9997 1.0025 0.9925 1.0114 1.0173 1.0131 1.0042 1.0122 1.0166 1.0119 1.0003 1.0003 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1327 2.0959 2.3164 3.7196 3.8200 3.8710 3.9024 3.9093 3.8509 4.2188 3.7387 3.9394 3.9367 3.8825 3.6801 4.0521 3.9737 3.6247 3.8886 3.6034 4.0126 4.0059 3.9561 3.9593 3.9639 1.0261 1.0357 1.0227 1.0019 1.0030 1.0026 1.0073 1.0055 1.0130 1.0106 0.9980 0.9988 1.0116 0.9997 1.0025 0.9925 1.0114 1.0173 1.0131 1.0042 1.0122 1.0166 1.0119 1.0003 1.0003 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1713 0.8910 1.9307 1.1465 1.0672 0.9337 0.8607 0.9542 0.9360 0.9360 0.9399 1.0013 1.0325 1.0238 0.9868 0.9887 0.9929 0.9916 0.9898 0.9931 1.8512 1.0042 0.9687 0.9633 0.9979 0.9826 0.9850 1.0001 0.9876 0.9851 0.8850 0.9892 1.0327 1.2366 1.6619 1.6558 0.9519 0.9700 0.9255 0.8490 1.0156 1.0301 1.3849 1.3685 1.4560 0.9768 1.4631 0.9789 1.4290 0.9760 1.4273 0.9758 0.9742</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022451061</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754671489121</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.33333 29.16078 -0.17255 -11.38895 11.51180 0.12285 12.56454 -11.89757 0.66697</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.69979</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.77873</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
