<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.015486"
                        y3="-1.385838"
                        z3="1.524482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30559"
                        y3="-2.515505"
                        z3="-0.380024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.627372"
                        y3="1.908932"
                        z3="-0.017601"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.254979"
                        y3="-0.129109"
                        z3="-0.963257"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.050637"
                        y3="-1.318338"
                        z3="-0.54405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.891592"
                        y3="-0.863148"
                        z3="0.317503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.834144"
                        y3="1.25193"
                        z3="-0.766123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36958"
                        y3="-0.23697"
                        z3="-2.180941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.447564"
                        y3="-1.193028"
                        z3="-0.052786"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.667986"
                        y3="-1.683591"
                        z3="0.408295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.995587"
                        y3="-1.914071"
                        z3="0.926201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.426157"
                        y3="-1.721638"
                        z3="1.329917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.253244"
                        y3="-2.965589"
                        z3="1.691946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.266459"
                        y3="-2.033202"
                        z3="1.703731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.360611"
                        y3="-1.405234"
                        z3="0.884843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.439367"
                        y3="-0.022842"
                        z3="0.770295"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.335627"
                        y3="-2.198825"
                        z3="0.294755"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.492219"
                        y3="0.553061"
                        z3="0.073816"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.392569"
                        y3="-1.612766"
                        z3="-0.384121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.476161"
                        y3="-0.235194"
                        z3="-0.504168"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.541747"
                        y3="2.66113"
                        z3="-0.359864"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.693268"
                        y3="2.293257"
                        z3="-1.396987"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.334141"
                        y3="3.845854"
                        z3="0.331471"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.637803"
                        y3="3.124274"
                        z3="-1.738562"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.275844"
                        y3="4.668681"
                        z3="-0.022543"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.420496"
                        y3="4.311293"
                        z3="-1.053815"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.838363"
                        y3="-2.220233"
                        z3="-1.113874"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.151042"
                        y3="-0.341316"
                        z3="1.231348"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.458092"
                        y3="1.534062"
                        z3="-1.617098"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.034365"
                        y3="1.989834"
                        z3="-0.680416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.447994"
                        y3="1.323033"
                        z3="0.131719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.032712"
                        y3="-1.252224"
                        z3="-2.372548"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.485693"
                        y3="0.393546"
                        z3="-2.073475"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.916685"
                        y3="0.104867"
                        z3="-3.061513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.073397"
                        y3="-0.466867"
                        z3="-0.564283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.915583"
                        y3="-0.941936"
                        z3="0.747583"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.502312"
                        y3="-1.451009"
                        z3="2.386039"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.99794"
                        y3="-2.644258"
                        z3="1.204111"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.227544"
                        y3="-2.725232"
                        z3="2.757864"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.228882"
                        y3="-3.097545"
                        z3="1.351755"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.759065"
                        y3="-3.930365"
                        z3="1.605473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.192179"
                        y3="-3.100823"
                        z3="1.486453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.486278"
                        y3="-1.922242"
                        z3="2.766985"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.686008"
                        y3="0.607994"
                        z3="1.226453"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.266361"
                        y3="-3.277126"
                        z3="0.361473"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.150282"
                        y3="-2.234867"
                        z3="-0.841626"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.292331"
                        y3="0.231302"
                        z3="-1.039619"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.860662"
                        y3="1.371436"
                        z3="-1.940105"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.004291"
                        y3="4.117627"
                        z3="1.136317"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.016786"
                        y3="2.841475"
                        z3="-2.552886"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.117147"
                        y3="5.592026"
                        z3="0.518763"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.40421"
                        y3="4.955222"
                        z3="-1.327559"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0155,-1.3858,1.5245;-.3056,-2.5155,-.38;3.6274,1.9089,-.0176;-2.255,-.1291,-.9633;-3.0506,-1.3183,-.5441;-1.8916,-.8631,.3175;-2.8341,1.2519,-.7661;-1.3696,-.237,-2.1809;-4.4476,-1.193,-.0528;-.668,-1.6836,.4083;-4.9956,-1.9141,.9262;-6.4262,-1.7216,1.3299;-4.2532,-2.9656,1.6919;1.2665,-2.0332,1.7037;2.3606,-1.4052,.8848;2.4394,-.0228,.7703;3.3356,-2.1988,.2948;3.4922,.5531,.0738;4.3926,-1.6128,-.3841;4.4762,-.2352,-.5042;2.5417,2.6611,-.3599;1.6933,2.2933,-1.397;2.3341,3.8459,.3315;.6378,3.1243,-1.7386;1.2758,4.6687,-.0225;.4205,4.3113,-1.0538;-2.8384,-2.2202,-1.1139;-2.151,-.3413,1.2313;-3.4581,1.5341,-1.6171;-2.0344,1.9898,-.6804;-3.448,1.323,.1317;-1.0327,-1.2522,-2.3725;-.4857,.3935,-2.0735;-1.9167,.1049,-3.0615;-5.0734,-.4669,-.5643;-6.9156,-.9419,.7476;-6.5023,-1.451,2.386;-6.9979,-2.6443,1.2041;-4.2275,-2.7252,2.7579;-3.2289,-3.0975,1.3518;-4.7591,-3.9304,1.6055;1.1922,-3.1008,1.4865;1.4863,-1.9222,2.767;1.686,.608,1.2265;3.2664,-3.2771,.3615;5.1503,-2.2349,-.8416;5.2923,.2313,-1.0396;1.8607,1.3714,-1.9401;3.0043,4.1176,1.1363;-.0168,2.8415,-2.5529;1.1171,5.592,.5188;-.4042,4.9552,-1.3276;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1560</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2296.1415682597 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.761e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.604 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">0.823 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.445 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.01548645"
                                 y3="-1.38583838"
                                 z3="1.5244823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.30558971"
                                 y3="-2.51550506"
                                 z3="-0.38002353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.62737213"
                                 y3="1.90893189"
                                 z3="-0.01760085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.25497882"
                                 y3="-0.12910869"
                                 z3="-0.9632571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.05063688"
                                 y3="-1.3183378"
                                 z3="-0.54405037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.89159161"
                                 y3="-0.86314754"
                                 z3="0.31750289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.83414418"
                                 y3="1.25192995"
                                 z3="-0.7661234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.36957984"
                                 y3="-0.23697048"
                                 z3="-2.18094149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.44756393"
                                 y3="-1.19302822"
                                 z3="-0.0527858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.66798569"
                                 y3="-1.68359114"
                                 z3="0.40829513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.99558741"
                                 y3="-1.9140714"
                                 z3="0.92620054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.42615736"
                                 y3="-1.72163796"
                                 z3="1.32991717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.25324433"
                                 y3="-2.9655886"
                                 z3="1.69194601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.26645867"
                                 y3="-2.03320239"
                                 z3="1.70373056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.36061149"
                                 y3="-1.40523398"
                                 z3="0.88484294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.43936675"
                                 y3="-0.02284157"
                                 z3="0.77029471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.33562659"
                                 y3="-2.19882523"
                                 z3="0.29475477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.49221888"
                                 y3="0.55306114"
                                 z3="0.07381604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.39256869"
                                 y3="-1.61276632"
                                 z3="-0.38412058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.47616056"
                                 y3="-0.23519358"
                                 z3="-0.50416803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.54174691"
                                 y3="2.66112982"
                                 z3="-0.35986422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.69326804"
                                 y3="2.29325698"
                                 z3="-1.39698717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.33414068"
                                 y3="3.84585351"
                                 z3="0.33147134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.63780269"
                                 y3="3.12427395"
                                 z3="-1.73856192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.27584416"
                                 y3="4.6686812"
                                 z3="-0.02254276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.42049566"
                                 y3="4.3112932"
                                 z3="-1.05381549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.83836252"
                                 y3="-2.22023338"
                                 z3="-1.1138742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.1510422"
                                 y3="-0.3413159"
                                 z3="1.23134818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.45809185"
                                 y3="1.53406202"
                                 z3="-1.61709815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.03436534"
                                 y3="1.98983422"
                                 z3="-0.68041599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.44799425"
                                 y3="1.32303255"
                                 z3="0.13171899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.03271178"
                                 y3="-1.25222365"
                                 z3="-2.37254814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.48569263"
                                 y3="0.39354577"
                                 z3="-2.07347485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.91668527"
                                 y3="0.10486675"
                                 z3="-3.06151326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0733972"
                                 y3="-0.46686712"
                                 z3="-0.56428314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.91558314"
                                 y3="-0.94193611"
                                 z3="0.74758253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.50231232"
                                 y3="-1.45100907"
                                 z3="2.38603897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.99793999"
                                 y3="-2.64425841"
                                 z3="1.20411094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.2275443"
                                 y3="-2.72523152"
                                 z3="2.75786404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.22888206"
                                 y3="-3.09754507"
                                 z3="1.35175486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.75906535"
                                 y3="-3.93036464"
                                 z3="1.60547307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.19217936"
                                 y3="-3.10082254"
                                 z3="1.48645306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.48627802"
                                 y3="-1.92224163"
                                 z3="2.76698509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.68600822"
                                 y3="0.60799393"
                                 z3="1.22645257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.26636073"
                                 y3="-3.27712637"
                                 z3="0.36147331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.15028196"
                                 y3="-2.23486699"
                                 z3="-0.84162587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.29233075"
                                 y3="0.23130208"
                                 z3="-1.03961942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.86066173"
                                 y3="1.371436"
                                 z3="-1.94010515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.00429119"
                                 y3="4.11762745"
                                 z3="1.13631734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.01678608"
                                 y3="2.84147466"
                                 z3="-2.55288572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.11714717"
                                 y3="5.5920259"
                                 z3="0.518763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.40420962"
                                 y3="4.95522176"
                                 z3="-1.32755872">
                              <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 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0155,-1.3858,1.5245;-.3056,-2.5155,-.38;3.6274,1.9089,-.0176;-2.255,-.1291,-.9633;-3.0506,-1.3183,-.5441;-1.8916,-.8631,.3175;-2.8341,1.2519,-.7661;-1.3696,-.237,-2.1809;-4.4476,-1.193,-.0528;-.668,-1.6836,.4083;-4.9956,-1.9141,.9262;-6.4262,-1.7216,1.3299;-4.2532,-2.9656,1.6919;1.2665,-2.0332,1.7037;2.3606,-1.4052,.8848;2.4394,-.0228,.7703;3.3356,-2.1988,.2948;3.4922,.5531,.0738;4.3926,-1.6128,-.3841;4.4762,-.2352,-.5042;2.5417,2.6611,-.3599;1.6933,2.2933,-1.397;2.3341,3.8459,.3315;.6378,3.1243,-1.7386;1.2758,4.6687,-.0225;.4205,4.3113,-1.0538;-2.8384,-2.2202,-1.1139;-2.151,-.3413,1.2313;-3.4581,1.5341,-1.6171;-2.0344,1.9898,-.6804;-3.448,1.323,.1317;-1.0327,-1.2522,-2.3725;-.4857,.3935,-2.0735;-1.9167,.1049,-3.0615;-5.0734,-.4669,-.5643;-6.9156,-.9419,.7476;-6.5023,-1.451,2.386;-6.9979,-2.6443,1.2041;-4.2275,-2.7252,2.7579;-3.2289,-3.0975,1.3518;-4.7591,-3.9304,1.6055;1.1922,-3.1008,1.4865;1.4863,-1.9222,2.767;1.686,.608,1.2265;3.2664,-3.2771,.3615;5.1503,-2.2349,-.8416;5.2923,.2313,-1.0396;1.8607,1.3714,-1.9401;3.0043,4.1176,1.1363;-.0168,2.8415,-2.5529;1.1171,5.592,.5188;-.4042,4.9552,-1.3276;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="0.015486"
                        y3="-1.385838"
                        z3="1.524482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30559"
                        y3="-2.515505"
                        z3="-0.380024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.627372"
                        y3="1.908932"
                        z3="-0.017601"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.254979"
                        y3="-0.129109"
                        z3="-0.963257"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.050637"
                        y3="-1.318338"
                        z3="-0.54405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.891592"
                        y3="-0.863148"
                        z3="0.317503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.834144"
                        y3="1.25193"
                        z3="-0.766123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36958"
                        y3="-0.23697"
                        z3="-2.180941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.447564"
                        y3="-1.193028"
                        z3="-0.052786"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.667986"
                        y3="-1.683591"
                        z3="0.408295"/>
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                        id="a11"
                        x3="-4.995587"
                        y3="-1.914071"
                        z3="0.926201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.426157"
                        y3="-1.721638"
                        z3="1.329917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.253244"
                        y3="-2.965589"
                        z3="1.691946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.266459"
                        y3="-2.033202"
                        z3="1.703731"/>
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                        id="a15"
                        x3="2.360611"
                        y3="-1.405234"
                        z3="0.884843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.439367"
                        y3="-0.022842"
                        z3="0.770295"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.335627"
                        y3="-2.198825"
                        z3="0.294755"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.492219"
                        y3="0.553061"
                        z3="0.073816"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.392569"
                        y3="-1.612766"
                        z3="-0.384121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.476161"
                        y3="-0.235194"
                        z3="-0.504168"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.541747"
                        y3="2.66113"
                        z3="-0.359864"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.693268"
                        y3="2.293257"
                        z3="-1.396987"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.334141"
                        y3="3.845854"
                        z3="0.331471"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.637803"
                        y3="3.124274"
                        z3="-1.738562"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.275844"
                        y3="4.668681"
                        z3="-0.022543"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.420496"
                        y3="4.311293"
                        z3="-1.053815"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.838363"
                        y3="-2.220233"
                        z3="-1.113874"/>
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                        id="a28"
                        x3="-2.151042"
                        y3="-0.341316"
                        z3="1.231348"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.458092"
                        y3="1.534062"
                        z3="-1.617098"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.034365"
                        y3="1.989834"
                        z3="-0.680416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.447994"
                        y3="1.323033"
                        z3="0.131719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.032712"
                        y3="-1.252224"
                        z3="-2.372548"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.485693"
                        y3="0.393546"
                        z3="-2.073475"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.916685"
                        y3="0.104867"
                        z3="-3.061513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.073397"
                        y3="-0.466867"
                        z3="-0.564283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.915583"
                        y3="-0.941936"
                        z3="0.747583"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.502312"
                        y3="-1.451009"
                        z3="2.386039"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.99794"
                        y3="-2.644258"
                        z3="1.204111"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.227544"
                        y3="-2.725232"
                        z3="2.757864"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.228882"
                        y3="-3.097545"
                        z3="1.351755"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.759065"
                        y3="-3.930365"
                        z3="1.605473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.192179"
                        y3="-3.100823"
                        z3="1.486453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.486278"
                        y3="-1.922242"
                        z3="2.766985"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.686008"
                        y3="0.607994"
                        z3="1.226453"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.266361"
                        y3="-3.277126"
                        z3="0.361473"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.150282"
                        y3="-2.234867"
                        z3="-0.841626"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.292331"
                        y3="0.231302"
                        z3="-1.039619"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.860662"
                        y3="1.371436"
                        z3="-1.940105"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.004291"
                        y3="4.117627"
                        z3="1.136317"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.016786"
                        y3="2.841475"
                        z3="-2.552886"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.117147"
                        y3="5.592026"
                        z3="0.518763"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.40421"
                        y3="4.955222"
                        z3="-1.327559"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2296.14156826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3413.98807224</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6080.96818983</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2666.98011759</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.71074046</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.86423648</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447698</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000193865880</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000193865880</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000387731760</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.234238685172</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.0270 17.2313 17.3939 17.4625 17.5738 17.7374 17.8383 17.9911 18.1619 18.2721 18.4795 18.6441 18.7264 18.8990 19.0484 19.2107 19.3748 19.4369 19.5484 19.6981 19.8519 19.9267 20.1968 20.2818 20.4465 20.5349 20.6120 20.6975 20.7590 20.8873 21.1524 21.2104 21.2270 21.5185 21.6828 21.8344 21.8810 21.9951 22.0912 22.1981 22.3353 22.4022 22.4891 22.8670 22.9314 23.0987 23.3114 23.3929 23.5842 23.6600 23.8550 24.0363 24.2052 24.2390 24.2726 24.4151 24.5647 24.7364 24.8722 24.9887 25.2421 25.2486 25.6043 25.7237 25.8536 25.9087 26.0867 26.2033 26.2891 26.4148 26.5975 26.6703 27.1014 27.2009 27.3110 27.5200 27.6248 27.7037 27.8502 28.0400 28.1899 28.3573 28.4399 28.5285 28.6041 28.6510 28.7618 28.8727 29.0072 29.3092 29.3343 29.4389 29.5777 29.6646 29.6800 29.8438 29.9960 30.2732 30.2991 30.3254 30.5788 30.6423 30.8853 30.8978 31.0097 31.1692 31.2153 31.3871 31.5093 31.7242 31.8840 31.9304 32.0653 32.1101 32.3039 32.3670 32.5208 32.7458 32.8068 32.8936 33.0073 33.0460 33.1338 33.3016 33.4446 33.5082 33.6407 33.8209 34.0741 34.0971 34.2220 34.4353 34.5638 34.7451 34.8284 35.0727 35.2176 35.4381 35.5311 35.6221 35.6871 35.7850 35.8900 36.1980 36.3690 36.5577 36.6070 36.7442 36.7700 36.9891 36.9977 37.2153 37.4371 37.6256 37.7251 37.8320 37.9290 37.9927 38.0278 38.1717 38.3254 38.4648 38.5587 38.6996 38.9256 38.9985 39.0485 39.1363 39.1532 39.2247 39.4718 39.5564 39.6521 39.6678 39.9246 40.0129 40.1698 40.2727 40.4846 40.6441 40.7524 40.8671 40.9658 41.2797 41.3328 41.4809 41.6136 41.6879 41.8725 42.0363 42.1178 42.2636 42.4235 42.4397 42.5739 42.6532 42.9461 42.9842 43.0253 43.2365 43.3110 43.4423 43.6492 43.7959 43.8388 43.8576 44.2264 44.2948 44.3400 44.4923 44.6219 44.8707 44.9123 45.1152 45.1735 45.3544 45.4254 45.4969 45.6695 45.7462 45.9001 46.0171 46.0861 46.1646 46.3666 46.4258 46.6360 46.8925 46.9644 47.0972 47.1744 47.2666 47.5025 47.7191 47.7627 47.9448 48.1967 48.2987 48.6245 48.7100 48.8168 48.8910 48.9194 49.0541 49.4902 49.5641 49.6686 50.0099 50.2686 50.4104 50.5859 50.6698 51.0874 51.2593 51.4548 51.5898 51.6938 51.8633 51.9889 52.3864 52.6305 52.9252 52.9464 53.2412 53.4058 53.4891 53.9707 54.4648 54.6734 54.8675 55.0558 55.3204 55.6002 55.7501 55.8801 56.2474 56.3693 56.4366 56.6177 56.7848 57.1306 57.1995 57.4425 57.5171 57.8129 58.1453 58.4748 58.5907 58.5972 58.7862 59.1315 59.1650 59.7714 59.8427 60.0556 60.5229 60.7618 60.8988 61.2402 61.4650 61.8935 62.1050 62.3198 62.6222 62.8110 63.0316 63.4392 63.5033 63.7643 63.8492 64.1271 64.3768 64.8467 65.0015 65.2056 65.4447 65.7299 65.7935 65.9586 66.2339 66.4314 66.7154 66.9076 67.0779 67.4207 67.6511 67.8852 68.1452 68.2193 68.4386 68.6005 69.0591 69.2530 69.4611 69.7893 70.0907 70.4185 70.7053 70.8302 70.9688 71.2703 71.4068 71.8278 72.0005 72.2531 72.4620 72.8731 73.1092 73.2451 73.3251 73.6155 73.8585 74.0344 74.2534 74.5419 74.7304 74.7744 74.8876 75.2170 75.3177 75.4728 75.5325 75.9462 76.0762 76.1844 76.4196 76.5155 76.8530 76.8998 76.9999 77.0551 77.1585 77.3008 77.7294 77.8229 78.0415 78.1278 78.3038 78.3972 78.6147 78.7648 78.8540 78.9864 79.1953 79.3258 79.3973 79.4804 79.5860 79.6669 79.7270 79.7829 79.8069 80.0143 80.2752 80.3433 80.5410 80.7677 80.9651 81.0086 81.2465 81.3424 81.5189 81.5255 81.6874 81.8932 81.9825 82.1075 82.2851 82.3510 82.4169 82.5407 82.6346 82.6804 82.8507 82.9984 83.0654 83.3165 83.4388 83.5125 83.6685 83.8697 84.0084 84.2176 84.4025 84.4670 84.5716 84.6236 84.6859 84.9730 85.0960 85.1088 85.2467 85.3918 85.4038 85.5898 85.6362 85.6829 85.7649 85.8424 85.9601 86.0656 86.2245 86.3344 86.4638 86.5356 86.8227 86.8308 87.0123 87.0777 87.2250 87.3329 87.4634 87.6520 87.8510 87.8953 88.0094 88.2033 88.3888 88.5400 88.6070 88.7302 88.8899 88.9554 89.1257 89.2471 89.4132 89.5914 89.6559 89.7897 89.9610 90.0825 90.2641 90.3245 90.3548 90.4690 90.6806 90.8921 90.9512 91.0223 91.1801 91.2325 91.4482 91.5912 91.7445 91.9944 92.0725 92.3088 92.4668 92.4923 92.6515 92.7225 92.7745 92.9502 93.0612 93.1079 93.1911 93.2825 93.3092 93.4668 93.5889 93.7274 93.8208 93.8533 94.0925 94.1262 94.2471 94.5956 94.7641 94.8250 94.9469 95.0226 95.1995 95.2325 95.3900 95.5711 95.6824 95.7358 95.9044 96.0743 96.1500 96.3649 96.4744 96.5563 96.6420 96.8830 96.9291 97.0224 97.1771 97.3148 97.3882 97.4687 97.5591 97.7460 98.0142 98.0779 98.2141 98.3848 98.4471 98.6012 98.6803 98.8057 98.8334 99.0190 99.2067 99.2752 99.4643 99.6058 99.7528 99.8670 100.0713 100.1445 100.2162 100.4226 100.7036 100.7991 100.9268 100.9908 101.1001 101.3537 101.5374 101.7500 101.8124 102.0306 102.1695 102.2698 102.5417 102.8442 102.8695 103.1582 103.2169 103.2426 103.5286 103.7393 103.9327 104.0097 104.1623 104.4448 104.8140 104.9950 105.0975 105.1664 105.3050 105.4257 105.5532 105.6601 105.7026 105.8542 105.9309 106.0605 106.1705 106.2910 106.4040 106.5322 106.6630 106.7359 106.9361 107.0899 107.2247 107.2833 107.3997 107.6488 107.8579 107.9136 108.2228 108.3218 108.4343 108.5602 108.7752 108.8493 109.0382 109.1360 109.1867 109.2926 109.5585 109.6215 109.7814 109.9064 110.0508 110.2853 110.3666 110.7376 110.7941 110.9495 111.0238 111.2427 111.3669 111.6018 111.8075 112.0242 112.2698 112.2966 112.3191 112.6751 112.7670 112.9271 112.9908 113.0835 113.2394 113.4340 113.5471 113.7239 113.8305 114.1713 114.3099 114.4511 114.4910 114.5856 114.7346 114.9153 115.0138 115.0224 115.1473 115.4561 115.5976 115.8165 115.9493 116.0018 116.2391 116.3172 116.4610 116.4888 116.6704 116.8495 116.9574 117.0705 117.1780 117.2864 117.4242 117.5242 117.6173 117.8510 117.9298 118.0435 118.0715 118.1690 118.2532 118.4756 118.5814 118.6589 118.9630 119.0801 119.1364 119.2542 119.4821 119.5345 119.7106 119.8780 119.9662 120.1318 120.2304 120.3753 120.4810 120.5900 120.7133 120.9678 121.1883 121.3088 121.6700 121.7264 121.9468 122.3032 122.4701 122.6916 122.8333 122.9115 123.0904 123.2303 123.2674 123.8224 123.9628 124.1991 124.3185 124.8373 125.0599 125.2175 125.3057 125.3651 125.7759 126.4043 126.5824 126.6760 126.7402 127.0754 127.6656 127.8805 128.2614 128.4626 128.6637 128.9374 129.0172 129.1376 129.3891 129.4583 129.6560 129.9812 130.0496 130.1703 130.3251 130.3675 130.4767 130.5798 130.7870 130.8846 131.0001 131.2209 131.3143 131.5423 131.6337 131.6737 131.7925 132.1100 132.3660 132.5480 132.8669 132.9082 133.4389 133.4674 133.6081 134.1049 134.2696 134.6780 134.7364 134.9755 135.0936 135.4504 135.6484 135.7993 135.8986 136.1645 136.4046 136.8566 137.0379 137.5392 137.8894 138.1255 138.3082 138.5641 138.6659 138.6895 139.1105 139.4910 139.6619 140.0553 140.1810 140.5865 141.1290 141.2587 141.3156 141.4870 141.6156 142.2260 142.7520 143.0513 143.1988 143.6445 143.9483 144.2206 144.3185 144.4593 144.5591 144.7167 145.0618 145.1689 145.3299 145.4072 145.5627 145.9118 145.9944 146.0898 146.3520 146.5266 146.6691 146.8380 147.2009 147.4403 147.6936 148.0463 148.1185 148.1662 148.2873 148.4583 148.5409 148.8703 148.9430 149.3914 149.4490 149.8069 149.9807 150.0660 150.1794 150.4187 150.5189 150.7539 150.9796 151.3606 151.7260 151.9431 152.1602 152.7843 152.9193 152.9817 153.3036 153.3787 153.8050 153.9043 154.4943 154.6879 154.7445 155.2913 155.4726 155.6657 156.0086 156.2163 156.5614 156.7279 157.1025 157.4039 157.5024 157.6606 158.1779 158.7135 159.0476 159.1693 159.2956 159.8659 160.1949 160.5483 160.6081 160.9987 161.7659 161.9906 162.4194 162.6141 163.8778 164.2008 165.1683 166.1184 167.4136 168.9616 170.1111 171.6693 172.6172 173.5282 174.0200 174.7407 176.8872 177.7684 179.2254 180.1507 180.8520 182.4288 185.5257 186.7618 187.0922 187.4961 189.6090 189.8077 192.3712 192.8553 193.7591 196.4476 196.6579 199.7063 201.9898 205.1983 206.0693 207.3067 618.6360 619.9797 621.1338 626.3416 631.2527 631.4255 632.2622 634.2102 634.4161 635.4926 636.1788 636.9944 637.1772 639.2966 640.6262 642.5536 643.4641 644.8726 648.5002 650.7723 651.7946 657.3958 658.3866 1201.7001 1210.3234 1215.2372</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.276320 -0.377973 -0.303250 0.160988 -0.027428 -0.113075 -0.285328 -0.256683 -0.237315 0.328498 -0.008870 -0.209935 -0.224511 0.069229 0.054381 -0.182763 -0.169566 0.194890 -0.089919 -0.202932 0.204851 -0.104504 -0.192660 -0.184521 -0.097745 -0.128626 0.106269 0.086266 0.088891 0.092548 0.086516 0.107410 0.054484 0.087712 0.092503 0.078599 0.084172 0.086744 0.086476 0.083357 0.090631 0.101139 0.105774 0.127349 0.106380 0.124825 0.126234 0.138491 0.125763 0.140658 0.124737 0.127158</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2763 8.3780 8.3032 5.8390 6.0274 6.1131 6.2853 6.2567 6.2373 5.6715 6.0089 6.2099 6.2245 5.9308 5.9456 6.1828 6.1696 5.8051 6.0899 6.2029 5.7951 6.1045 6.1927 6.1845 6.0977 6.1286 0.8937 0.9137 0.9111 0.9075 0.9135 0.8926 0.9455 0.9123 0.9075 0.9214 0.9158 0.9133 0.9135 0.9166 0.9094 0.8989 0.8942 0.8727 0.8936 0.8752 0.8738 0.8615 0.8742 0.8593 0.8753 0.8728</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2763 -0.3780 -0.3032 0.1610 -0.0274 -0.1131 -0.2853 -0.2567 -0.2373 0.3285 -0.0089 -0.2099 -0.2245 0.0692 0.0544 -0.1828 -0.1696 0.1949 -0.0899 -0.2029 0.2049 -0.1045 -0.1927 -0.1845 -0.0977 -0.1286 0.1063 0.0863 0.0889 0.0925 0.0865 0.1074 0.0545 0.0877 0.0925 0.0786 0.0842 0.0867 0.0865 0.0834 0.0906 0.1011 0.1058 0.1273 0.1064 0.1248 0.1262 0.1385 0.1258 0.1407 0.1247 0.1272</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1093 2.1235 2.0972 3.6820 3.8452 3.8224 3.9175 3.8965 3.8965 4.2054 3.7406 3.9414 3.9410 3.8615 3.6860 3.9248 4.0220 3.8467 3.9427 4.0434 3.8603 3.8675 4.0223 3.9280 3.9479 3.9308 1.0251 1.0326 1.0005 1.0101 1.0076 1.0270 1.0194 1.0022 1.0098 1.0098 0.9993 0.9986 1.0010 1.0159 1.0015 1.0150 0.9873 1.0235 1.0126 0.9994 1.0117 1.0002 1.0129 0.9916 0.9983 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1093 2.1235 2.0972 3.6820 3.8452 3.8224 3.9175 3.8965 3.8965 4.2054 3.7406 3.9414 3.9410 3.8615 3.6860 3.9248 4.0220 3.8467 3.9427 4.0434 3.8603 3.8675 4.0223 3.9280 3.9479 3.9308 1.0251 1.0326 1.0005 1.0101 1.0076 1.0270 1.0194 1.0022 1.0098 1.0098 0.9993 0.9986 1.0010 1.0159 1.0015 1.0150 0.9873 1.0235 1.0126 0.9994 1.0117 1.0002 1.0129 0.9916 0.9983 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1284 0.8935 1.9730 0.9508 0.9606 0.9663 0.8503 0.9188 0.9323 0.9220 0.9550 1.0041 1.0036 1.0217 0.9989 0.9907 0.9948 0.9909 0.9978 0.9970 1.8643 0.9982 0.9651 0.9639 0.9973 0.9837 0.9839 0.9859 0.9975 0.9853 0.9306 1.0172 0.9729 1.3579 1.4078 1.3910 0.9592 1.4520 0.9713 1.4332 1.4372 0.9758 0.9718 1.3746 1.4251 1.3966 0.9611 1.4431 0.9708 1.4177 0.9796 1.4295 0.9760 0.9803</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026810288</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.873314264794</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.67856 29.14849 -0.53007 -4.41000 4.63532 0.22532 -0.44323 0.84865 0.40542</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.70435</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.79031</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
