<?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="-0.915918"
                        y3="-0.627031"
                        z3="1.649881"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.857003"
                        y3="-2.625737"
                        z3="0.643554"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.577448"
                        y3="2.869131"
                        z3="-0.453872"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.388558"
                        y3="-1.435993"
                        z3="-0.805876"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.787034"
                        y3="-2.457873"
                        z3="0.21719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.867539"
                        y3="-1.331163"
                        z3="0.61777"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.39536"
                        y3="-0.389147"
                        z3="-1.216294"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.474374"
                        y3="-1.85384"
                        z3="-1.93122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.153555"
                        y3="-2.528009"
                        z3="0.783819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.456959"
                        y3="-1.627652"
                        z3="0.948588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.043635"
                        y3="-3.493057"
                        z3="0.545217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.395199"
                        y3="-3.483508"
                        z3="1.193958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.790747"
                        y3="-4.652366"
                        z3="-0.36975"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.462901"
                        y3="-0.7401"
                        z3="2.00635"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.361827"
                        y3="-0.28185"
                        z3="0.892714"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.598402"
                        y3="1.078376"
                        z3="0.721754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.956727"
                        y3="-1.191438"
                        z3="0.026966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.414597"
                        y3="1.521625"
                        z3="-0.30499"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.772839"
                        y3="-0.738483"
                        z3="-0.999719"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.004531"
                        y3="0.614925"
                        z3="-1.177243"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.83285"
                        y3="3.386468"
                        z3="-0.578929"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.959026"
                        y3="4.552526"
                        z3="-1.322402"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.944237"
                        y3="2.822033"
                        z3="0.036356"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.201161"
                        y3="5.152596"
                        z3="-1.450857"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.181886"
                        y3="3.430241"
                        z3="-0.10853"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.319962"
                        y3="4.592872"
                        z3="-0.8514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.277232"
                        y3="-3.410225"
                        z3="0.110781"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.304254"
                        y3="-0.5281"
                        z3="1.202009"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.891267"
                        y3="0.493788"
                        z3="-1.612498"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.030019"
                        y3="-0.067861"
                        z3="-0.391467"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.051196"
                        y3="-0.778078"
                        z3="-1.997331"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.887342"
                        y3="-1.007367"
                        z3="-2.292368"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.071264"
                        y3="-2.221275"
                        z3="-2.768246"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.782422"
                        y3="-2.641803"
                        z3="-1.645261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.44327"
                        y3="-1.726203"
                        z3="1.457182"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.190643"
                        y3="-3.450477"
                        z3="0.445667"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.525137"
                        y3="-2.631332"
                        z3="1.859728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.556296"
                        y3="-4.392473"
                        z3="1.778726"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.85164"
                        y3="-5.598964"
                        z3="0.173015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.821557"
                        y3="-4.609621"
                        z3="-0.861512"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.5530"
                        y3="-4.694746"
                        z3="-1.15173"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.70164"
                        y3="-1.761411"
                        z3="2.306988"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.57722"
                        y3="-0.094689"
                        z3="2.87722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.148776"
                        y3="1.804225"
                        z3="1.388905"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.772218"
                        y3="-2.249902"
                        z3="0.147639"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.228983"
                        y3="-1.448415"
                        z3="-1.676891"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.637395"
                        y3="0.963972"
                        z3="-1.983162"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.083082"
                        y3="4.982082"
                        z3="-1.790469"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.850498"
                        y3="1.919447"
                        z3="0.625907"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.29377"
                        y3="6.061464"
                        z3="-2.030648"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.045509"
                        y3="2.988302"
                        z3="0.370796"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.289168"
                        y3="5.060314"
                        z3="-0.958987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 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:-.9159,-.627,1.6499;-.857,-2.6257,.6436;2.5774,2.8691,-.4539;-3.3886,-1.436,-.8059;-3.787,-2.4579,.2172;-2.8675,-1.3312,.6178;-4.3954,-.3891,-1.2163;-2.4744,-1.8538,-1.9312;-5.1536,-2.528,.7838;-1.457,-1.6277,.9486;-6.0436,-3.4931,.5452;-7.3952,-3.4835,1.194;-5.7907,-4.6524,-.3698;.4629,-.7401,2.0063;1.3618,-.2818,.8927;1.5984,1.0784,.7218;1.9567,-1.1914,.027;2.4146,1.5216,-.305;2.7728,-.7385,-.9997;3.0045,.6149,-1.1772;3.8329,3.3865,-.5789;3.959,4.5525,-1.3224;4.9442,2.822,.0364;5.2012,5.1526,-1.4509;6.1819,3.4302,-.1085;6.32,4.5929,-.8514;-3.2772,-3.4102,.1108;-3.3043,-.5281,1.202;-3.8913,.4938,-1.6125;-5.03,-.0679,-.3915;-5.0512,-.7781,-1.9973;-1.8873,-1.0074,-2.2924;-3.0713,-2.2213,-2.7682;-1.7824,-2.6418,-1.6453;-5.4433,-1.7262,1.4572;-8.1906,-3.4505,.4457;-7.5251,-2.6313,1.8597;-7.5563,-4.3925,1.7787;-5.8516,-5.599,.173;-4.8216,-4.6096,-.8615;-6.553,-4.6947,-1.1517;.7016,-1.7614,2.307;.5772,-.0947,2.8772;1.1488,1.8042,1.3889;1.7722,-2.2499,.1476;3.229,-1.4484,-1.6769;3.6374,.964,-1.9832;3.0831,4.9821,-1.7905;4.8505,1.9194,.6259;5.2938,6.0615,-2.0306;7.0455,2.9883,.3708;7.2892,5.0603,-.959;</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">2146.5454860060 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.910e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.453 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">1.560 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.080 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="-0.91591779"
                                 y3="-0.62703101"
                                 z3="1.64988097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.85700278"
                                 y3="-2.62573722"
                                 z3="0.64355396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.57744847"
                                 y3="2.86913075"
                                 z3="-0.45387158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.38855773"
                                 y3="-1.43599292"
                                 z3="-0.8058762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.78703402"
                                 y3="-2.45787271"
                                 z3="0.21719019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.86753854"
                                 y3="-1.33116291"
                                 z3="0.61777002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.39535951"
                                 y3="-0.38914682"
                                 z3="-1.21629374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.47437352"
                                 y3="-1.85383987"
                                 z3="-1.93122037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.15355475"
                                 y3="-2.52800874"
                                 z3="0.78381925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.45695911"
                                 y3="-1.62765156"
                                 z3="0.94858812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.0436345"
                                 y3="-3.49305668"
                                 z3="0.54521664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.39519871"
                                 y3="-3.48350793"
                                 z3="1.19395774">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.79074659"
                                 y3="-4.65236628"
                                 z3="-0.36975034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.46290102"
                                 y3="-0.74010008"
                                 z3="2.00635044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.36182726"
                                 y3="-0.2818504"
                                 z3="0.89271355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.59840173"
                                 y3="1.07837647"
                                 z3="0.72175426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.95672669"
                                 y3="-1.19143839"
                                 z3="0.02696555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.41459732"
                                 y3="1.52162487"
                                 z3="-0.30498989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.77283853"
                                 y3="-0.73848283"
                                 z3="-0.99971905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.00453081"
                                 y3="0.61492467"
                                 z3="-1.17724274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.83284969"
                                 y3="3.38646789"
                                 z3="-0.57892903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.95902622"
                                 y3="4.55252584"
                                 z3="-1.32240243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.9442368"
                                 y3="2.82203289"
                                 z3="0.03635582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.20116062"
                                 y3="5.15259649"
                                 z3="-1.45085689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.18188604"
                                 y3="3.43024056"
                                 z3="-0.10853031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.31996249"
                                 y3="4.59287184"
                                 z3="-0.8514003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.2772318"
                                 y3="-3.41022527"
                                 z3="0.11078123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.30425447"
                                 y3="-0.52809986"
                                 z3="1.20200921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.89126722"
                                 y3="0.49378848"
                                 z3="-1.61249786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.03001934"
                                 y3="-0.06786061"
                                 z3="-0.39146725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.05119597"
                                 y3="-0.77807837"
                                 z3="-1.99733099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.8873417"
                                 y3="-1.00736712"
                                 z3="-2.29236772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0712643"
                                 y3="-2.22127534"
                                 z3="-2.76824578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.78242203"
                                 y3="-2.64180326"
                                 z3="-1.64526053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.4432703"
                                 y3="-1.72620264"
                                 z3="1.45718178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.19064316"
                                 y3="-3.45047735"
                                 z3="0.4456668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.52513701"
                                 y3="-2.6313319"
                                 z3="1.8597276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.55629585"
                                 y3="-4.39247254"
                                 z3="1.77872635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.85164011"
                                 y3="-5.59896368"
                                 z3="0.17301464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.8215566"
                                 y3="-4.60962084"
                                 z3="-0.86151227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.55300026"
                                 y3="-4.6947463"
                                 z3="-1.1517296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.70163978"
                                 y3="-1.76141072"
                                 z3="2.30698796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.57722021"
                                 y3="-0.09468948"
                                 z3="2.87721976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.14877561"
                                 y3="1.80422524"
                                 z3="1.3889049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.77221757"
                                 y3="-2.24990162"
                                 z3="0.14763936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.22898327"
                                 y3="-1.44841523"
                                 z3="-1.67689137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.63739513"
                                 y3="0.96397217"
                                 z3="-1.98316184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.08308178"
                                 y3="4.98208161"
                                 z3="-1.79046868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.85049789"
                                 y3="1.91944699"
                                 z3="0.6259074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.29376969"
                                 y3="6.06146447"
                                 z3="-2.03064785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.04550865"
                                 y3="2.98830158"
                                 z3="0.3707965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.28916774"
                                 y3="5.06031417"
                                 z3="-0.95898718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 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:-.9159,-.627,1.6499;-.857,-2.6257,.6436;2.5774,2.8691,-.4539;-3.3886,-1.436,-.8059;-3.787,-2.4579,.2172;-2.8675,-1.3312,.6178;-4.3954,-.3891,-1.2163;-2.4744,-1.8538,-1.9312;-5.1536,-2.528,.7838;-1.457,-1.6277,.9486;-6.0436,-3.4931,.5452;-7.3952,-3.4835,1.194;-5.7907,-4.6524,-.3698;.4629,-.7401,2.0064;1.3618,-.2819,.8927;1.5984,1.0784,.7218;1.9567,-1.1914,.027;2.4146,1.5216,-.305;2.7728,-.7385,-.9997;3.0045,.6149,-1.1772;3.8328,3.3865,-.5789;3.959,4.5525,-1.3224;4.9442,2.822,.0364;5.2012,5.1526,-1.4509;6.1819,3.4302,-.1085;6.32,4.5929,-.8514;-3.2772,-3.4102,.1108;-3.3043,-.5281,1.202;-3.8913,.4938,-1.6125;-5.03,-.0679,-.3915;-5.0512,-.7781,-1.9973;-1.8873,-1.0074,-2.2924;-3.0713,-2.2213,-2.7682;-1.7824,-2.6418,-1.6453;-5.4433,-1.7262,1.4572;-8.1906,-3.4505,.4457;-7.5251,-2.6313,1.8597;-7.5563,-4.3925,1.7787;-5.8516,-5.599,.173;-4.8216,-4.6096,-.8615;-6.553,-4.6947,-1.1517;.7016,-1.7614,2.307;.5772,-.0947,2.8772;1.1488,1.8042,1.3889;1.7722,-2.2499,.1476;3.229,-1.4484,-1.6769;3.6374,.964,-1.9832;3.0831,4.9821,-1.7905;4.8505,1.9194,.6259;5.2938,6.0615,-2.0306;7.0455,2.9883,.3708;7.2892,5.0603,-.959;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.915918"
                        y3="-0.627031"
                        z3="1.649881"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.857003"
                        y3="-2.625737"
                        z3="0.643554"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.577448"
                        y3="2.869131"
                        z3="-0.453872"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.388558"
                        y3="-1.435993"
                        z3="-0.805876"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.787034"
                        y3="-2.457873"
                        z3="0.21719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.867539"
                        y3="-1.331163"
                        z3="0.61777"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.39536"
                        y3="-0.389147"
                        z3="-1.216294"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.474374"
                        y3="-1.85384"
                        z3="-1.93122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.153555"
                        y3="-2.528009"
                        z3="0.783819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.456959"
                        y3="-1.627652"
                        z3="0.948588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.043635"
                        y3="-3.493057"
                        z3="0.545217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.395199"
                        y3="-3.483508"
                        z3="1.193958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.790747"
                        y3="-4.652366"
                        z3="-0.36975"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.462901"
                        y3="-0.7401"
                        z3="2.00635"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.361827"
                        y3="-0.28185"
                        z3="0.892714"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.598402"
                        y3="1.078376"
                        z3="0.721754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.956727"
                        y3="-1.191438"
                        z3="0.026966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.414597"
                        y3="1.521625"
                        z3="-0.30499"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.772839"
                        y3="-0.738483"
                        z3="-0.999719"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.004531"
                        y3="0.614925"
                        z3="-1.177243"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.83285"
                        y3="3.386468"
                        z3="-0.578929"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.959026"
                        y3="4.552526"
                        z3="-1.322402"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.944237"
                        y3="2.822033"
                        z3="0.036356"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.201161"
                        y3="5.152596"
                        z3="-1.450857"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.181886"
                        y3="3.430241"
                        z3="-0.10853"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.319962"
                        y3="4.592872"
                        z3="-0.8514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.277232"
                        y3="-3.410225"
                        z3="0.110781"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.304254"
                        y3="-0.5281"
                        z3="1.202009"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.891267"
                        y3="0.493788"
                        z3="-1.612498"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.030019"
                        y3="-0.067861"
                        z3="-0.391467"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.051196"
                        y3="-0.778078"
                        z3="-1.997331"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.887342"
                        y3="-1.007367"
                        z3="-2.292368"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.071264"
                        y3="-2.221275"
                        z3="-2.768246"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.782422"
                        y3="-2.641803"
                        z3="-1.645261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.44327"
                        y3="-1.726203"
                        z3="1.457182"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.190643"
                        y3="-3.450477"
                        z3="0.445667"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.525137"
                        y3="-2.631332"
                        z3="1.859728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.556296"
                        y3="-4.392473"
                        z3="1.778726"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.85164"
                        y3="-5.598964"
                        z3="0.173015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.821557"
                        y3="-4.609621"
                        z3="-0.861512"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.5530"
                        y3="-4.694746"
                        z3="-1.15173"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.70164"
                        y3="-1.761411"
                        z3="2.306988"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.57722"
                        y3="-0.094689"
                        z3="2.87722"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.148776"
                        y3="1.804225"
                        z3="1.388905"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.772218"
                        y3="-2.249902"
                        z3="0.147639"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.228983"
                        y3="-1.448415"
                        z3="-1.676891"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.637395"
                        y3="0.963972"
                        z3="-1.983162"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.083082"
                        y3="4.982082"
                        z3="-1.790469"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.850498"
                        y3="1.919447"
                        z3="0.625907"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.29377"
                        y3="6.061464"
                        z3="-2.030648"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.045509"
                        y3="2.988302"
                        z3="0.370796"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.289168"
                        y3="5.060314"
                        z3="-0.958987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 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">2146.54548601</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3264.39352851</scalar>
                  <scalar dataType="xsd:double"
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                          units="nonsi:hartree">-5781.86768612</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2517.47415761</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70587713</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85783463</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448414</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.999872329542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999872329542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999744659084</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.231158808817</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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16.7991 16.9590 17.0302 17.2128 17.2665 17.3233 17.4691 17.6617 17.7717 18.0151 18.0772 18.2918 18.4537 18.5320 18.6463 18.7932 19.0040 19.2274 19.2817 19.3635 19.6189 19.7365 19.7611 19.9646 20.0075 20.1270 20.4181 20.4551 20.5427 20.5475 20.7375 20.7624 20.9877 21.1102 21.2598 21.3930 21.5180 21.6750 21.8124 21.8675 22.0151 22.1491 22.2299 22.6244 22.6430 22.8347 23.1007 23.3561 23.4245 23.5747 23.6206 23.8530 23.9428 24.0033 24.1116 24.2638 24.4337 24.5215 24.5691 24.7471 24.9613 25.0369 25.1147 25.3506 25.4641 25.7153 25.8547 26.0445 26.2161 26.3760 26.4140 26.7030 26.8613 26.9375 27.0408 27.2406 27.2697 27.3574 27.4566 27.6617 27.8482 28.0585 28.3596 28.5574 28.5785 28.6504 28.7843 28.8722 28.9811 29.0670 29.1717 29.2082 29.2412 29.3559 29.5404 29.6062 29.6400 29.7676 29.8820 30.0549 30.2466 30.2858 30.4275 30.5002 30.5961 30.6911 30.8497 31.0146 31.0766 31.2688 31.4316 31.5173 31.5399 31.7420 31.8454 32.1338 32.2583 32.4166 32.4908 32.5193 32.6525 32.8377 32.9771 33.1978 33.2516 33.4199 33.6646 33.7329 33.9120 34.1306 34.1911 34.2733 34.3063 34.6442 34.6730 34.7300 34.8426 35.1068 35.2317 35.3571 35.4213 35.5791 35.7893 35.9907 36.2197 36.2419 36.4448 36.5501 36.6837 36.7520 36.9129 37.0078 37.1543 37.2365 37.3517 37.5283 37.5711 37.7814 37.8473 37.9530 38.0797 38.1944 38.2943 38.4361 38.6696 38.7249 38.7651 38.8607 39.0495 39.0971 39.2325 39.3679 39.5044 39.6670 39.7152 39.8400 39.9329 39.9883 40.3970 40.5216 40.6580 40.7095 40.8294 41.0569 41.2123 41.3307 41.4005 41.6166 41.7605 41.8353 41.9945 42.0911 42.2081 42.2625 42.3529 42.4455 42.6294 42.6767 42.8648 42.9120 43.1076 43.2430 43.4020 43.4848 43.6674 43.6797 43.8581 43.8803 44.0798 44.1627 44.3585 44.3764 44.4904 44.9262 45.0238 45.0781 45.1845 45.2813 45.3182 45.5733 45.5873 45.6330 45.9600 46.0301 46.1074 46.1704 46.2004 46.4754 46.5828 46.6973 46.8575 47.0149 47.1783 47.3125 47.4224 47.5974 47.7708 47.9652 48.0601 48.1980 48.4774 48.6322 48.7161 48.9271 48.9715 49.0618 49.4240 49.4939 49.7079 49.8856 49.9050 50.1107 50.1561 50.6127 50.9008 51.1933 51.4272 51.6343 51.6912 52.1959 52.2316 52.4950 52.5625 52.7734 52.8830 53.1554 53.5129 53.6595 54.1294 54.4182 54.8218 55.0052 55.2111 55.6531 55.8713 56.0964 56.2554 56.4233 56.5822 56.6087 56.9972 57.1153 57.4545 57.6672 58.0104 58.1454 58.2107 58.5037 58.7743 59.0908 59.3578 59.4747 59.8453 59.8984 60.1789 60.3113 60.5860 60.6585 60.8308 61.1856 61.3231 61.6508 61.9198 62.2201 62.4357 62.8763 62.9874 63.1055 63.3801 63.7623 63.8595 64.0333 64.4398 64.5481 64.8369 64.9330 65.3835 65.5476 65.6569 66.0809 66.3915 66.6258 66.8414 67.0730 67.2735 67.5079 67.6458 67.6813 67.9481 68.3248 68.3866 68.9286 69.0615 69.4997 69.7154 69.9617 70.1240 70.4288 70.4897 70.9233 71.3633 71.5067 71.5898 72.0080 72.1264 72.4110 72.4709 72.6705 72.9546 73.0775 73.2010 73.9106 74.1641 74.2626 74.4592 74.4992 74.6975 74.9412 75.0082 75.2188 75.2487 75.3705 75.4475 75.7839 76.1859 76.2396 76.3924 76.7153 76.7964 76.9745 77.0315 77.1408 77.4349 77.5068 77.6403 77.7753 77.9586 78.0844 78.2055 78.2525 78.5155 78.5787 78.8276 79.0370 79.0916 79.3024 79.3667 79.3861 79.4448 79.5419 79.6483 79.7284 79.8000 80.0410 80.1208 80.2428 80.5438 80.6698 80.7836 80.8833 80.9588 81.3045 81.5357 81.5870 81.8063 81.8661 82.0174 82.0901 82.1844 82.2509 82.3745 82.5359 82.6712 82.8564 82.9554 83.1107 83.1396 83.3388 83.4455 83.5124 83.6074 83.7333 83.9429 84.0776 84.1959 84.3206 84.4955 84.6451 84.7175 84.8634 84.9359 84.9908 85.2314 85.2856 85.4136 85.4900 85.5403 85.6845 85.7370 85.8295 85.8497 85.9334 86.1151 86.1767 86.2310 86.3744 86.6734 86.8298 86.8835 86.9696 87.1615 87.4779 87.5305 87.6539 87.8011 87.9341 87.9537 88.1244 88.3070 88.3820 88.5625 88.6484 88.8073 88.8741 89.0241 89.2650 89.3696 89.5055 89.5689 89.6420 89.6692 89.7367 89.9422 90.0944 90.2609 90.4099 90.5895 90.6489 91.0316 91.1033 91.1865 91.2357 91.4737 91.6411 91.7293 92.0313 92.1355 92.2355 92.4610 92.5592 92.6758 92.8236 92.8940 92.9588 93.0473 93.1017 93.1595 93.2687 93.4461 93.4823 93.5530 93.6311 93.7851 93.9675 93.9876 94.1289 94.3005 94.3894 94.4353 94.6781 94.8803 94.8964 94.9920 95.1142 95.2375 95.3511 95.4160 95.5041 95.7252 95.8395 95.9831 96.2998 96.4941 96.5916 96.6521 96.8450 96.9730 97.0163 97.2850 97.3837 97.4659 97.5947 97.6348 97.8007 97.9435 98.0842 98.1911 98.3522 98.3758 98.5581 98.6886 98.7364 98.8575 98.8715 99.1727 99.2534 99.3011 99.4826 99.5938 99.8791 99.9031 100.2032 100.2822 100.4271 100.5327 100.7359 100.8002 100.9199 101.2347 101.2932 101.5085 101.6518 101.7663 102.0768 102.3435 102.4126 102.6166 102.6605 102.8666 103.0851 103.3638 103.4675 103.6410 103.7818 103.9685 104.2785 104.6171 104.7210 104.7949 104.9061 105.0342 105.1534 105.4347 105.4591 105.5259 105.6344 105.7471 105.8267 105.9412 106.0631 106.1386 106.2427 106.3425 106.4611 106.5124 106.8346 106.9363 106.9577 107.0822 107.4063 107.4575 107.6767 107.7572 107.9109 108.0220 108.3909 108.4598 108.7221 108.9272 109.0154 109.0786 109.1983 109.2939 109.3558 109.4805 109.5779 109.7164 109.8901 110.0970 110.3192 110.4892 110.5752 110.7277 110.8452 111.0277 111.1845 111.3085 111.4392 111.5776 111.6951 111.9027 112.0276 112.0969 112.2928 112.6785 112.8778 112.9334 113.2716 113.3332 113.5043 113.6469 113.7493 113.8140 114.1620 114.2506 114.2823 114.3185 114.6299 114.7063 114.8576 114.9953 115.1138 115.1502 115.4752 115.5828 115.7517 115.8050 116.0297 116.1843 116.3818 116.4451 116.7364 116.8440 116.8939 116.9371 117.1197 117.1532 117.2587 117.3228 117.3701 117.5271 117.5748 117.8401 117.9747 118.1677 118.1894 118.2899 118.4454 118.4809 118.5992 118.8159 118.8892 118.9995 119.0861 119.3333 119.4269 119.6274 119.6943 119.8171 120.0016 120.1657 120.2556 120.3278 120.6242 120.8469 120.9728 121.1305 121.3017 121.3478 121.7730 121.8788 122.3676 122.4454 122.6680 122.7564 123.0171 123.2597 123.3324 123.5067 123.7459 123.7971 124.1983 124.7515 124.9535 125.2396 125.3662 125.7657 125.9353 126.2931 126.3561 126.5265 126.6892 126.9834 127.5189 127.6102 127.9570 128.4841 128.6764 128.8109 129.0464 129.1163 129.2529 129.2933 129.4688 129.5403 129.7421 130.0548 130.1041 130.1871 130.3265 130.3511 130.5472 130.7050 130.9634 131.0111 131.1996 131.4643 131.6170 131.7229 131.8918 131.9463 132.2132 132.6839 132.8579 133.2014 133.3944 133.4972 133.5728 133.9172 133.9757 134.1426 134.3114 134.8157 135.0119 135.1038 135.2538 135.6919 135.7807 135.9585 136.2256 136.7829 136.8406 136.9718 137.4209 138.0942 138.2401 138.3985 138.5380 138.9877 139.1904 139.3112 139.7219 140.2175 140.4461 140.5121 140.6677 141.0031 141.2536 141.2874 141.6423 142.1648 142.6232 142.9632 143.1286 143.4512 143.8397 144.2204 144.3003 144.3727 144.5211 144.7073 145.0068 145.1948 145.3948 145.4838 145.6498 145.7293 145.9231 146.1351 146.2483 146.4519 146.4994 146.7478 147.0659 147.4219 147.7404 147.8589 147.9273 148.0444 148.0835 148.2471 148.4796 148.7685 148.9932 149.1329 149.5136 149.6173 149.6866 149.9371 150.1138 150.2600 150.3977 150.6700 150.9227 151.1815 151.3898 151.7538 151.7922 152.1525 152.5946 153.0013 153.0723 153.3521 153.6843 153.8427 154.3969 154.5120 154.6020 155.0617 155.3467 155.8624 156.5444 156.6171 156.8449 156.9851 157.2753 157.5230 157.7049 157.8198 157.9361 158.1263 158.7601 159.2708 159.5462 159.6580 159.7485 159.9503 160.0006 160.7117 161.5379 161.8846 162.1632 162.8334 164.0756 164.8588 165.4483 166.9600 167.1690 169.1854 170.3810 171.6993 172.0535 172.5758 173.3498 174.8159 176.5548 177.8177 179.3775 179.9056 181.2637 182.4634 185.1108 186.2697 187.0207 187.4665 189.7328 190.0062 192.1788 192.8903 194.0925 196.0007 196.6453 199.3954 202.0384 205.1225 206.5562 206.8564 617.9385 620.2272 621.8015 628.2115 630.8312 631.5228 632.1502 633.7991 634.3138 635.3338 635.7810 636.8131 636.8756 638.4654 639.7603 642.4372 643.1821 644.7786 647.8522 650.6392 651.0658 657.4781 658.2638 1200.3216 1210.5468 1215.1125</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">-0.262422 -0.401444 -0.300337 0.131461 0.003280 -0.137994 -0.232288 -0.273876 -0.196411 0.371744 -0.027334 -0.210959 -0.238329 0.048547 -0.005781 -0.205472 -0.120050 0.191694 -0.119185 -0.149534 0.239918 -0.208390 -0.150489 -0.093217 -0.126671 -0.145430 0.095872 0.072813 0.092920 0.073210 0.087269 0.090109 0.083727 0.098648 0.081406 0.084077 0.077784 0.085140 0.089222 0.082425 0.083288 0.109587 0.104309 0.110998 0.126681 0.128200 0.134058 0.123499 0.130432 0.124002 0.125009 0.124286</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">8.2624 8.4014 8.3003 5.8685 5.9967 6.1380 6.2323 6.2739 6.1964 5.6283 6.0273 6.2110 6.2383 5.9515 6.0058 6.2055 6.1201 5.8083 6.1192 6.1495 5.7601 6.2084 6.1505 6.0932 6.1267 6.1454 0.9041 0.9272 0.9071 0.9268 0.9127 0.9099 0.9163 0.9014 0.9186 0.9159 0.9222 0.9149 0.9108 0.9176 0.9167 0.8904 0.8957 0.8890 0.8733 0.8718 0.8659 0.8765 0.8696 0.8760 0.8750 0.8757</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">-0.2624 -0.4014 -0.3003 0.1315 0.0033 -0.1380 -0.2323 -0.2739 -0.1964 0.3717 -0.0273 -0.2110 -0.2383 0.0485 -0.0058 -0.2055 -0.1201 0.1917 -0.1192 -0.1495 0.2399 -0.2084 -0.1505 -0.0932 -0.1267 -0.1454 0.0959 0.0728 0.0929 0.0732 0.0873 0.0901 0.0837 0.0986 0.0814 0.0841 0.0778 0.0851 0.0892 0.0824 0.0833 0.1096 0.1043 0.1110 0.1267 0.1282 0.1341 0.1235 0.1304 0.1240 0.1250 0.1243</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1360 2.1012 2.1001 3.7190 3.7707 3.9442 3.9039 3.9125 3.8938 4.2135 3.7639 3.9399 3.9497 3.8617 3.6733 4.0845 3.9422 3.8833 3.9523 3.9607 3.8147 4.0256 3.9129 3.9420 3.9613 3.9583 1.0300 1.0397 1.0047 1.0094 1.0060 1.0025 1.0018 1.0219 1.0172 0.9985 1.0115 0.9977 0.9995 1.0119 0.9999 1.0098 0.9956 1.0236 1.0237 1.0006 1.0017 1.0145 1.0058 0.9988 1.0005 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1360 2.1012 2.1001 3.7190 3.7707 3.9442 3.9039 3.9125 3.8938 4.2135 3.7639 3.9399 3.9497 3.8617 3.6733 4.0845 3.9422 3.8833 3.9523 3.9607 3.8147 4.0256 3.9129 3.9420 3.9613 3.9583 1.0300 1.0397 1.0047 1.0094 1.0060 1.0025 1.0018 1.0219 1.0172 0.9985 1.0115 0.9977 0.9995 1.0119 0.9999 1.0098 0.9956 1.0236 1.0237 1.0006 1.0017 1.0145 1.0058 0.9988 1.0005 1.0005</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">1.1716 0.8804 1.9372 0.9349 0.9798 0.8823 0.9002 0.9492 0.9473 0.9467 0.9651 0.9941 1.0352 1.0218 0.9933 0.9816 0.9941 0.9920 0.9926 0.9850 1.8661 0.9843 0.9678 0.9614 0.9853 0.9985 0.9824 0.9869 1.0035 0.9844 0.9168 1.0182 0.9943 1.3998 1.3767 1.4795 0.9626 1.4465 0.9706 1.3828 1.4311 0.9740 0.9644 1.4073 1.3580 1.4532 0.9721 1.4305 0.9646 1.4210 0.9762 1.4400 0.9727 0.9780</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">-0.023076652</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.871119159785</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-31.97538 31.86185 -0.11354 -16.89503 17.01747 0.12244 -4.97487 4.90445 -0.07042</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.18122</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.46063</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
