<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.925997"
                        y3="-2.269145"
                        z3="-0.841648"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.07603"
                        y3="-1.736207"
                        z3="1.326212"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.361194"
                        y3="-2.089644"
                        z3="-0.86722"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.860944"
                        y3="0.642018"
                        z3="0.335196"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.439558"
                        y3="1.080689"
                        z3="0.437169"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.780764"
                        y3="-0.175622"
                        z3="-0.345322"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.776867"
                        y3="1.387603"
                        z3="-0.607052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.565236"
                        y3="0.127405"
                        z3="1.566211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.91431"
                        y3="2.282303"
                        z3="-0.258338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.25411"
                        y3="-1.455327"
                        z3="0.168049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78004"
                        y3="2.333327"
                        z3="-0.959799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.330638"
                        y3="3.605848"
                        z3="-1.611466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.121235"
                        y3="1.152713"
                        z3="-1.173746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.051089"
                        y3="-3.361356"
                        z3="-0.539973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.341683"
                        y3="-2.862314"
                        z3="-0.367975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.959994"
                        y3="-2.361957"
                        z3="0.822687"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.248362"
                        y3="-2.664188"
                        z3="-1.354199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.179626"
                        y3="-1.903554"
                        z3="0.458195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.257044"
                        y3="-1.199987"
                        z3="1.203182"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.288898"
                        y3="0.276969"
                        z3="0.885427"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.062494"
                        y3="0.763509"
                        z3="-0.162183"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.508451"
                        y3="1.169414"
                        z3="1.612411"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.063222"
                        y3="2.115872"
                        z3="-0.472119"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.507733"
                        y3="2.521742"
                        z3="1.307891"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.287227"
                        y3="2.999336"
                        z3="0.264025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.980232"
                        y3="0.868715"
                        z3="1.400453"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.744193"
                        y3="-0.08232"
                        z3="-1.424394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2258"
                        y3="2.248406"
                        z3="-0.107187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.253303"
                        y3="1.754544"
                        z3="-1.489809"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.589547"
                        y3="0.742037"
                        z3="-0.944505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.37246"
                        y3="-0.555656"
                        z3="1.294555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.898373"
                        y3="-0.397204"
                        z3="2.24517"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.011001"
                        y3="0.962878"
                        z3="2.109777"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.499553"
                        y3="3.192446"
                        z3="-0.153599"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.034711"
                        y3="4.422544"
                        z3="-1.453482"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.204951"
                        y3="3.472648"
                        z3="-2.689356"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.643002"
                        y3="3.913543"
                        z3="-1.221937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.042158"
                        y3="0.712939"
                        z3="-2.161972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.016612"
                        y3="0.365457"
                        z3="-0.435762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.168892"
                        y3="1.454743"
                        z3="-1.133881"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.394036"
                        y3="-3.90662"
                        z3="0.33994"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.124744"
                        y3="-4.024176"
                        z3="-1.401234"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.531599"
                        y3="-2.338096"
                        z3="1.810693"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.233982"
                        y3="-2.876776"
                        z3="-2.411282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.080056"
                        y3="-1.347627"
                        z3="2.269591"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.227785"
                        y3="-1.6524"
                        z3="0.982807"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.671112"
                        y3="0.079374"
                        z3="-0.741226"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.889552"
                        y3="0.802421"
                        z3="2.422819"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.673097"
                        y3="2.480059"
                        z3="-1.288647"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.894683"
                        y3="3.202579"
                        z3="1.883758"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.292548"
                        y3="4.055506"
                        z3="0.027898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.926,-2.2691,-.8416;2.076,-1.7362,1.3262;-2.3612,-2.0896,-.8672;3.8609,.642,.3352;2.4396,1.0807,.4372;2.7808,-.1756,-.3453;4.7769,1.3876,-.6071;4.5652,.1274,1.5662;1.9143,2.2823,-.2583;2.2541,-1.4553,.168;.78,2.3333,-.9598;.3306,3.6058,-1.6115;-.1212,1.1527,-1.1737;1.0511,-3.3614,-.54;-.3417,-2.8623,-.368;-.96,-2.362,.8227;-1.2484,-2.6642,-1.3542;-2.1796,-1.9036,.4582;-3.257,-1.2,1.2032;-3.2889,.277,.8854;-4.0625,.7635,-.1622;-2.5085,1.1694,1.6124;-4.0632,2.1159,-.4721;-2.5077,2.5217,1.3079;-3.2872,2.9993,.264;1.9802,.8687,1.4005;2.7442,-.0823,-1.4244;5.2258,2.2484,-.1072;4.2533,1.7545,-1.4898;5.5895,.742,-.9445;5.3725,-.5557,1.2946;3.8984,-.3972,2.2452;5.011,.9629,2.1098;2.4996,3.1924,-.1536;1.0347,4.4225,-1.4535;.205,3.4726,-2.6894;-.643,3.9135,-1.2219;.0422,.7129,-2.162;.0166,.3655,-.4358;-1.1689,1.4547,-1.1339;1.394,-3.9066,.3399;1.1247,-4.0242,-1.4012;-.5316,-2.3381,1.8107;-1.234,-2.8768,-2.4113;-3.0801,-1.3476,2.2696;-4.2278,-1.6524,.9828;-4.6711,.0794,-.7412;-1.8896,.8024,2.4228;-4.6731,2.4801,-1.2886;-1.8947,3.2026,1.8838;-3.2925,4.0555,.0279;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2246.1566903026 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.049e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.373 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.236 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.615 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.92599666"
                                 y3="-2.26914548"
                                 z3="-0.84164821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.07603016"
                                 y3="-1.73620719"
                                 z3="1.32621169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.36119374"
                                 y3="-2.08964394"
                                 z3="-0.8672203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.86094362"
                                 y3="0.64201773"
                                 z3="0.33519611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.43955832"
                                 y3="1.08068931"
                                 z3="0.43716943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.78076443"
                                 y3="-0.17562224"
                                 z3="-0.34532177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.77686685"
                                 y3="1.3876034"
                                 z3="-0.60705236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.56523622"
                                 y3="0.12740519"
                                 z3="1.56621102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.91431025"
                                 y3="2.28230276"
                                 z3="-0.25833825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.25410995"
                                 y3="-1.45532708"
                                 z3="0.16804898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.78003976"
                                 y3="2.33332664"
                                 z3="-0.95979934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.33063784"
                                 y3="3.60584829"
                                 z3="-1.61146603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.12123508"
                                 y3="1.15271254"
                                 z3="-1.17374578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.05108932"
                                 y3="-3.36135558"
                                 z3="-0.53997294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.34168333"
                                 y3="-2.86231425"
                                 z3="-0.36797535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.95999434"
                                 y3="-2.3619568"
                                 z3="0.82268663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.248362"
                                 y3="-2.66418759"
                                 z3="-1.35419933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.17962613"
                                 y3="-1.90355405"
                                 z3="0.4581948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.25704411"
                                 y3="-1.19998738"
                                 z3="1.20318233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.2888984"
                                 y3="0.27696912"
                                 z3="0.88542652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0624941"
                                 y3="0.76350917"
                                 z3="-0.16218292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.50845075"
                                 y3="1.16941411"
                                 z3="1.6124113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.0632218"
                                 y3="2.11587186"
                                 z3="-0.47211914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.50773262"
                                 y3="2.52174161"
                                 z3="1.30789114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.28722745"
                                 y3="2.99933586"
                                 z3="0.26402505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.98023225"
                                 y3="0.86871452"
                                 z3="1.40045336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.74419297"
                                 y3="-0.08231972"
                                 z3="-1.4243942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.22579975"
                                 y3="2.24840575"
                                 z3="-0.10718732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.25330294"
                                 y3="1.75454397"
                                 z3="-1.48980938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.58954666"
                                 y3="0.7420371"
                                 z3="-0.94450456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.37246018"
                                 y3="-0.55565568"
                                 z3="1.29455453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.89837343"
                                 y3="-0.39720357"
                                 z3="2.24517034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.01100082"
                                 y3="0.96287781"
                                 z3="2.1097769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.49955292"
                                 y3="3.19244572"
                                 z3="-0.15359892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.03471144"
                                 y3="4.42254408"
                                 z3="-1.45348236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.20495079"
                                 y3="3.47264783"
                                 z3="-2.68935595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.64300188"
                                 y3="3.91354297"
                                 z3="-1.22193705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.04215831"
                                 y3="0.71293922"
                                 z3="-2.16197226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.01661207"
                                 y3="0.36545707"
                                 z3="-0.43576172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.16889197"
                                 y3="1.45474283"
                                 z3="-1.13388076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.39403631"
                                 y3="-3.90661955"
                                 z3="0.33994031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.12474394"
                                 y3="-4.02417555"
                                 z3="-1.40123371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.53159944"
                                 y3="-2.33809571"
                                 z3="1.8106927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.23398201"
                                 y3="-2.87677622"
                                 z3="-2.41128221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.08005606"
                                 y3="-1.34762704"
                                 z3="2.26959079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.22778458"
                                 y3="-1.65239978"
                                 z3="0.98280746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.67111243"
                                 y3="0.0793736"
                                 z3="-0.74122578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.88955168"
                                 y3="0.80242109"
                                 z3="2.4228194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.67309698"
                                 y3="2.48005858"
                                 z3="-1.28864721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.89468292"
                                 y3="3.20257852"
                                 z3="1.88375769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.29254826"
                                 y3="4.05550576"
                                 z3="0.02789819">
                              <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 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.926,-2.2691,-.8416;2.076,-1.7362,1.3262;-2.3612,-2.0896,-.8672;3.8609,.642,.3352;2.4396,1.0807,.4372;2.7808,-.1756,-.3453;4.7769,1.3876,-.6071;4.5652,.1274,1.5662;1.9143,2.2823,-.2583;2.2541,-1.4553,.168;.78,2.3333,-.9598;.3306,3.6058,-1.6115;-.1212,1.1527,-1.1737;1.0511,-3.3614,-.54;-.3417,-2.8623,-.368;-.96,-2.362,.8227;-1.2484,-2.6642,-1.3542;-2.1796,-1.9036,.4582;-3.257,-1.2,1.2032;-3.2889,.277,.8854;-4.0625,.7635,-.1622;-2.5085,1.1694,1.6124;-4.0632,2.1159,-.4721;-2.5077,2.5217,1.3079;-3.2872,2.9993,.264;1.9802,.8687,1.4005;2.7442,-.0823,-1.4244;5.2258,2.2484,-.1072;4.2533,1.7545,-1.4898;5.5895,.742,-.9445;5.3725,-.5557,1.2946;3.8984,-.3972,2.2452;5.011,.9629,2.1098;2.4996,3.1924,-.1536;1.0347,4.4225,-1.4535;.205,3.4726,-2.6894;-.643,3.9135,-1.2219;.0422,.7129,-2.162;.0166,.3655,-.4358;-1.1689,1.4547,-1.1339;1.394,-3.9066,.3399;1.1247,-4.0242,-1.4012;-.5316,-2.3381,1.8107;-1.234,-2.8768,-2.4113;-3.0801,-1.3476,2.2696;-4.2278,-1.6524,.9828;-4.6711,.0794,-.7412;-1.8896,.8024,2.4228;-4.6731,2.4801,-1.2886;-1.8947,3.2026,1.8838;-3.2925,4.0555,.0279;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.925997"
                        y3="-2.269145"
                        z3="-0.841648"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.07603"
                        y3="-1.736207"
                        z3="1.326212"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.361194"
                        y3="-2.089644"
                        z3="-0.86722"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.860944"
                        y3="0.642018"
                        z3="0.335196"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.439558"
                        y3="1.080689"
                        z3="0.437169"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.780764"
                        y3="-0.175622"
                        z3="-0.345322"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.776867"
                        y3="1.387603"
                        z3="-0.607052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.565236"
                        y3="0.127405"
                        z3="1.566211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.91431"
                        y3="2.282303"
                        z3="-0.258338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.25411"
                        y3="-1.455327"
                        z3="0.168049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78004"
                        y3="2.333327"
                        z3="-0.959799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.330638"
                        y3="3.605848"
                        z3="-1.611466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.121235"
                        y3="1.152713"
                        z3="-1.173746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.051089"
                        y3="-3.361356"
                        z3="-0.539973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.341683"
                        y3="-2.862314"
                        z3="-0.367975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.959994"
                        y3="-2.361957"
                        z3="0.822687"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.248362"
                        y3="-2.664188"
                        z3="-1.354199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.179626"
                        y3="-1.903554"
                        z3="0.458195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.257044"
                        y3="-1.199987"
                        z3="1.203182"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.288898"
                        y3="0.276969"
                        z3="0.885427"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.062494"
                        y3="0.763509"
                        z3="-0.162183"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.508451"
                        y3="1.169414"
                        z3="1.612411"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.063222"
                        y3="2.115872"
                        z3="-0.472119"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.507733"
                        y3="2.521742"
                        z3="1.307891"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.287227"
                        y3="2.999336"
                        z3="0.264025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.980232"
                        y3="0.868715"
                        z3="1.400453"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.744193"
                        y3="-0.08232"
                        z3="-1.424394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2258"
                        y3="2.248406"
                        z3="-0.107187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.253303"
                        y3="1.754544"
                        z3="-1.489809"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.589547"
                        y3="0.742037"
                        z3="-0.944505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.37246"
                        y3="-0.555656"
                        z3="1.294555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.898373"
                        y3="-0.397204"
                        z3="2.24517"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.011001"
                        y3="0.962878"
                        z3="2.109777"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.499553"
                        y3="3.192446"
                        z3="-0.153599"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.034711"
                        y3="4.422544"
                        z3="-1.453482"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.204951"
                        y3="3.472648"
                        z3="-2.689356"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.643002"
                        y3="3.913543"
                        z3="-1.221937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.042158"
                        y3="0.712939"
                        z3="-2.161972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.016612"
                        y3="0.365457"
                        z3="-0.435762"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.168892"
                        y3="1.454743"
                        z3="-1.133881"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.394036"
                        y3="-3.90662"
                        z3="0.33994"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.124744"
                        y3="-4.024176"
                        z3="-1.401234"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.531599"
                        y3="-2.338096"
                        z3="1.810693"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.233982"
                        y3="-2.876776"
                        z3="-2.411282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.080056"
                        y3="-1.347627"
                        z3="2.269591"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.227785"
                        y3="-1.6524"
                        z3="0.982807"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.671112"
                        y3="0.079374"
                        z3="-0.741226"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.889552"
                        y3="0.802421"
                        z3="2.422819"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.673097"
                        y3="2.480059"
                        z3="-1.288647"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.894683"
                        y3="3.202579"
                        z3="1.883758"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.292548"
                        y3="4.055506"
                        z3="0.027898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.926,-2.2691,-.8416;2.076,-1.7362,1.3262;-2.3612,-2.0896,-.8672;3.8609,.642,.3352;2.4396,1.0807,.4372;2.7808,-.1756,-.3453;4.7769,1.3876,-.6071;4.5652,.1274,1.5662;1.9143,2.2823,-.2583;2.2541,-1.4553,.168;.78,2.3333,-.9598;.3306,3.6058,-1.6115;-.1212,1.1527,-1.1737;1.0511,-3.3614,-.54;-.3417,-2.8623,-.368;-.96,-2.362,.8227;-1.2484,-2.6642,-1.3542;-2.1796,-1.9036,.4582;-3.257,-1.2,1.2032;-3.2889,.277,.8854;-4.0625,.7635,-.1622;-2.5085,1.1694,1.6124;-4.0632,2.1159,-.4721;-2.5077,2.5217,1.3079;-3.2872,2.9993,.264;1.9802,.8687,1.4005;2.7442,-.0823,-1.4244;5.2258,2.2484,-.1072;4.2533,1.7545,-1.4898;5.5895,.742,-.9445;5.3725,-.5557,1.2946;3.8984,-.3972,2.2452;5.011,.9629,2.1098;2.4996,3.1924,-.1536;1.0347,4.4225,-1.4535;.205,3.4726,-2.6894;-.643,3.9135,-1.2219;.0422,.7129,-2.162;.0166,.3655,-.4358;-1.1689,1.4547,-1.1339;1.394,-3.9066,.3399;1.1247,-4.0242,-1.4012;-.5316,-2.3381,1.8107;-1.234,-2.8768,-2.4113;-3.0801,-1.3476,2.2696;-4.2278,-1.6524,.9828;-4.6711,.0794,-.7412;-1.8896,.8024,2.4228;-4.6731,2.4801,-1.2886;-1.8947,3.2026,1.8838;-3.2925,4.0555,.0279;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73025007</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2246.15669030</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3325.88694038</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5930.83303055</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2604.94609018</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64091268</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91066261</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448371</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999980031004</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999980031004</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999960062008</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.468502842770</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1139">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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1139">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1139"
                            units="nonsi:electronvolt">-525.2103 -524.3822 -522.6484 -282.9829 -281.3298 -281.1334 -280.9715 -280.2160 -280.1310 -280.0941 -279.8528 -279.8387 -279.8066 -279.7867 -279.7611 -279.7559 -279.7463 -279.7383 -279.7248 -279.4364 -279.3177 -279.2705 -279.2196 -279.1079 -279.0754 -33.7501 -33.2978 -30.7454 -27.3007 -26.8496 -25.4580 -25.1388 -25.0896 -23.6960 -23.5792 -23.3272 -22.8776 -22.0159 -21.7954 -21.7627 -21.6404 -20.2702 -19.6106 -19.1554 -19.0485 -18.5518 -18.0498 -17.5076 -17.1190 -16.9946 -16.8842 -16.4070 -16.0638 -15.6675 -15.5650 -15.3846 -15.1631 -15.1193 -15.0312 -14.6743 -14.5923 -14.3374 -14.3218 -14.2049 -14.0055 -13.8829 -13.6392 -13.4928 -13.4634 -13.1860 -13.0867 -13.0348 -12.9141 -12.7918 -12.6445 -12.4343 -12.2443 -12.1167 -11.9952 -11.8877 -11.7891 -11.5264 -10.8836 -10.4059 -10.1354 -10.0997 -9.8228 -9.3737 -9.2454 -8.6525 -8.4479 1.5295 1.6154 2.1463 2.3210 2.9043 2.9924 3.3635 3.4857 3.5822 3.7549 3.9176 4.0304 4.2611 4.3925 4.4680 4.6178 4.6816 4.7756 4.8478 4.9329 5.0883 5.1624 5.2656 5.4544 5.5173 5.6518 5.7589 5.8310 5.9555 6.0018 6.1540 6.1718 6.2148 6.4228 6.5278 6.5773 6.6455 6.7154 6.8779 6.9004 6.9793 6.9997 7.2759 7.4099 7.6445 7.7793 7.8925 8.0121 8.0985 8.3188 8.3782 8.4656 8.5610 8.6443 8.7315 8.7852 8.9682 9.2482 9.3876 9.4999 9.5716 9.6282 9.8178 9.9540 10.1273 10.1419 10.2763 10.3140 10.4667 10.5276 10.6915 10.7161 10.8098 10.9667 11.0821 11.2919 11.3867 11.5088 11.5637 11.6087 11.7887 11.8515 11.9892 12.0129 12.1567 12.2725 12.3537 12.4855 12.5219 12.5977 12.7988 12.8579 12.8935 13.0277 13.1285 13.2751 13.3205 13.4181 13.4991 13.5850 13.6049 13.7375 13.8118 13.8596 13.9324 14.1467 14.1759 14.2277 14.3570 14.4448 14.5215 14.5550 14.6332 14.8455 14.9078 15.0158 15.0534 15.2210 15.2756 15.4436 15.5180 15.5920 15.7127 15.7945 15.8949 15.9787 16.0310 16.1936 16.2883 16.3317 16.4948 16.5555 16.7028 16.8262 16.8808 17.0302 17.1320 17.1605 17.2761 17.4695 17.5248 17.6337 17.7414 17.9159 17.9536 18.1259 18.1913 18.3077 18.4102 18.5148 18.6201 18.9030 18.9683 19.1940 19.2660 19.5956 19.6506 19.8898 19.9403 20.1009 20.2461 20.2756 20.3795 20.4499 20.8059 20.9246 21.0366 21.1810 21.3276 21.3570 21.5140 21.7113 21.8679 21.9178 22.0900 22.2661 22.5299 22.6538 22.7870 22.8375 22.9718 23.0356 23.4179 23.4845 23.5699 23.7150 23.9593 23.9817 24.3095 24.3920 24.6505 24.7296 24.9009 25.0965 25.2636 25.2719 25.4577 25.5469 25.6962 25.9213 26.0040 26.2101 26.2974 26.6398 26.8132 26.9189 26.9989 27.1735 27.2297 27.4378 27.4676 27.6202 27.6929 28.1054 28.1313 28.2394 28.4513 28.6072 28.7689 28.9612 29.0932 29.1489 29.2709 29.3084 29.4189 29.6201 29.6426 29.7250 29.9510 30.0822 30.1344 30.1735 30.2805 30.3398 30.6153 30.8981 30.9277 31.0172 31.0480 31.2083 31.3543 31.6671 31.7233 31.7532 31.8196 32.0268 32.0937 32.3030 32.4294 32.5872 32.7536 32.8249 32.9607 33.1708 33.2123 33.2671 33.5086 33.6625 33.8043 33.9339 34.0186 34.1586 34.1807 34.3214 34.4843 34.6256 34.7078 35.0611 35.2048 35.2667 35.4005 35.5733 35.6713 35.8615 35.9385 36.0574 36.2398 36.3202 36.6296 36.6800 36.7699 36.9811 37.0529 37.2362 37.3513 37.3982 37.5731 37.6668 37.7723 37.8663 38.1245 38.2679 38.4348 38.5232 38.6461 38.8595 38.9236 39.0835 39.2170 39.3277 39.4029 39.4904 39.6329 39.6446 39.9949 40.0190 40.2313 40.3655 40.5016 40.5510 40.7140 40.9469 41.1112 41.1688 41.2288 41.2866 41.5247 41.6361 41.8412 42.0184 42.1639 42.3051 42.4088 42.5931 42.6590 42.7436 42.7854 42.9472 43.1648 43.3080 43.3623 43.4644 43.5693 43.6171 43.8626 43.9581 44.0509 44.1040 44.2423 44.3911 44.5430 44.6912 44.7871 44.9030 45.0320 45.1147 45.2168 45.3148 45.4185 45.6381 45.9095 45.9426 46.1644 46.3302 46.5600 46.6637 46.7254 46.8882 47.1420 47.2199 47.3544 47.4655 47.7020 47.8944 48.0033 48.1849 48.2819 48.3562 48.4273 48.6424 48.7274 48.9266 48.9788 49.0895 49.4035 49.6831 49.9161 50.0595 50.1711 50.3261 50.5343 50.8526 50.9057 51.1922 51.3115 51.5045 52.0675 52.1377 52.4540 52.6446 52.8153 52.9312 53.1267 53.5202 53.7335 54.0370 54.2319 54.4411 54.7780 55.0257 55.2280 55.2784 55.4404 55.8130 55.8740 56.0333 56.7715 57.0248 57.0414 57.1311 57.3029 57.5492 57.8480 58.0429 58.4181 58.4673 58.7208 58.9518 59.0477 59.5262 59.5965 59.7263 59.9544 60.0628 60.5563 60.9302 61.1349 61.4065 61.5273 61.7166 62.0688 62.3836 62.4463 62.7260 62.8749 63.3535 63.4174 63.6691 63.8549 63.9456 64.3145 64.5566 64.9550 65.1897 65.4492 65.6327 66.0219 66.4667 66.7750 67.0017 67.1008 67.4130 67.5990 67.7960 68.0592 68.1288 68.6669 68.9733 69.2172 69.4620 69.6979 69.7472 70.1575 70.2608 70.6162 70.7309 70.8741 71.1505 71.3148 71.5604 71.7861 72.1176 72.3468 72.4610 72.5133 72.8128 73.0863 73.4191 73.5484 73.6484 74.0448 74.1731 74.3037 74.5700 74.7648 75.0004 75.0559 75.3974 75.6971 75.7667 75.8995 76.1793 76.4685 76.6119 76.8628 77.1111 77.2896 77.3541 77.4604 77.5481 77.7194 77.7782 77.9101 78.0026 78.2187 78.4222 78.5760 78.6486 78.7735 78.9195 79.0303 79.1748 79.2684 79.3866 79.5081 79.6432 79.7470 79.8725 80.0091 80.0665 80.2602 80.6145 80.7672 80.9761 81.0709 81.2471 81.2718 81.5826 81.7368 81.8168 81.9454 82.1200 82.1746 82.3749 82.5168 82.8390 82.9328 83.0247 83.1794 83.2831 83.4408 83.5524 83.6149 83.7421 83.8065 83.9227 84.1542 84.2546 84.3038 84.5489 84.6040 84.6942 84.9579 85.0928 85.1335 85.3351 85.5306 85.6565 85.7378 85.9226 85.9438 86.0968 86.1566 86.1943 86.3844 86.6412 86.6786 86.7647 86.7825 86.9596 87.0264 87.1354 87.3493 87.4397 87.5504 87.6988 87.8776 87.9370 88.0809 88.2613 88.4249 88.6598 88.8193 88.8735 89.0235 89.1260 89.1935 89.3171 89.4706 89.5200 89.7220 89.8789 89.9165 89.9553 90.1728 90.2620 90.3935 90.5618 90.6452 90.7216 90.9401 91.1510 91.3653 91.4622 91.6523 91.7867 91.9347 92.0253 92.2285 92.2802 92.3822 92.4342 92.6276 92.6999 92.8577 92.9192 92.9868 93.1892 93.2229 93.5320 93.5927 93.7788 93.8711 93.9083 94.0870 94.1545 94.2774 94.4493 94.5857 94.6921 94.8904 94.9352 94.9900 95.0116 95.2828 95.3309 95.4861 95.6851 95.7194 95.8837 95.9005 96.0827 96.2230 96.5023 96.6921 96.8636 96.9259 97.0957 97.1882 97.3466 97.4637 97.6899 97.8405 97.9237 98.0300 98.3973 98.4575 98.5213 98.6291 98.7678 98.8088 98.8973 98.9998 99.0839 99.2803 99.3949 99.4779 99.6144 99.6580 99.7900 99.9238 100.1330 100.1545 100.3946 100.5179 100.7729 100.8585 100.9753 101.3117 101.3692 101.5639 101.7220 102.0697 102.1740 102.2037 102.3172 102.3904 102.4922 102.6588 102.8250 103.0290 103.2307 103.3374 103.5034 103.5462 103.6303 103.8793 103.9717 104.2358 104.5238 104.7841 105.0264 105.1870 105.2996 105.3401 105.5450 105.6885 105.8754 105.9827 106.0893 106.3432 106.4364 106.5118 106.5980 106.8279 106.9698 107.1410 107.3934 107.4371 107.6029 107.7868 107.9920 108.2400 108.3586 108.4908 108.7052 108.7334 108.8843 109.1536 109.3514 109.3898 109.4418 109.6671 109.8819 109.9865 110.0612 110.2964 110.4281 110.5883 110.6555 110.8985 110.9665 111.2072 111.2990 111.3222 111.4621 111.4993 111.6599 111.7359 111.9581 112.0461 112.1555 112.4971 112.6103 112.7914 112.8514 112.9510 113.1984 113.3301 113.4889 113.5126 113.7562 113.9166 114.1902 114.2272 114.4130 114.5091 114.8401 114.9890 115.0938 115.1912 115.2200 115.5966 115.6574 115.7416 115.9220 116.0123 116.1059 116.2126 116.3900 116.4895 116.5225 116.6923 116.9584 117.1361 117.2712 117.2957 117.6278 117.7237 117.7560 117.8590 118.0125 118.1501 118.2844 118.4188 118.4927 118.6667 118.7680 118.8259 119.1026 119.2132 119.2769 119.5322 119.7382 119.8318 120.0372 120.1253 120.2447 120.4981 120.6393 120.7230 120.8705 121.0476 121.1475 121.2193 121.6780 121.8099 121.9968 122.1685 122.3674 122.9125 123.0526 123.2215 123.5202 123.6783 123.9335 123.9580 124.1959 124.3598 124.6049 124.9134 125.2684 125.3058 125.6548 125.9512 126.0676 126.2243 126.2508 126.4334 126.7441 127.0270 127.2966 127.5873 127.7287 127.9192 128.2630 128.5835 128.7703 129.1336 129.3312 129.4188 129.5117 129.7124 130.0030 130.1678 130.2520 130.5341 130.7797 131.0130 131.1498 131.4879 131.6381 131.6537 131.9985 132.1182 132.2703 132.4576 132.5925 132.9863 133.0874 133.2221 133.3360 133.4552 133.5497 133.9425 134.2387 134.4291 134.5875 134.7459 135.0159 135.1283 135.4177 135.6145 136.0033 136.3870 136.4788 136.7205 137.0219 137.2232 137.5908 137.6605 138.0739 138.4411 138.6015 139.0863 139.1062 139.5450 139.9519 140.5016 140.5911 140.9618 141.2498 141.3502 141.5570 141.6328 141.7977 142.0569 142.4460 142.4744 142.9646 143.2117 143.2276 143.4713 143.5966 144.0698 144.3329 144.5760 144.8185 144.8601 145.0780 145.2372 145.5102 145.7073 145.7908 145.8171 146.1110 146.4328 146.6982 146.9907 147.3692 147.3935 147.5966 147.7243 148.1028 148.3908 148.6339 148.8249 148.9290 149.1750 149.4573 149.6342 149.7835 149.8550 150.3243 150.4225 150.6503 150.7326 150.8872 150.9290 151.4672 151.6412 151.8769 152.1052 152.2915 152.4684 152.5299 152.6828 152.9806 153.1637 153.4477 153.6329 153.7446 153.9098 154.1110 154.5206 154.9715 155.1885 155.4994 156.0424 156.4916 157.0063 157.4517 157.6921 157.7871 158.0328 158.5030 158.7966 159.1630 159.4048 159.4294 159.7915 159.8554 160.1834 160.5176 160.9805 161.3074 161.5120 161.6367 161.8762 162.3299 163.0914 163.6421 164.7523 165.3206 166.2283 168.0845 168.5438 169.2619 170.1578 172.0013 172.7152 173.2094 176.7240 179.2792 179.6758 180.0913 182.2380 184.5658 185.5351 186.6378 187.1352 188.8641 189.2844 189.7446 190.1078 192.4720 194.1505 196.8147 199.7909 201.6529 204.7305 205.1163 207.1002 621.2981 622.6321 624.0587 625.9767 632.1773 632.9312 635.0923 635.2482 636.6039 637.4069 638.8221 639.6290 640.0965 641.5952 642.9139 643.8547 645.0529 647.9004 650.9088 651.9392 652.2872 659.5964 1201.7652 1207.0068 1210.6652</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.262586 -0.402314 -0.249224 0.146240 -0.012956 -0.107843 -0.268829 -0.261067 -0.262528 0.334282 0.017391 -0.210288 -0.198987 0.056123 -0.075242 -0.242367 -0.031422 0.206824 -0.128810 0.095003 -0.155086 -0.178936 -0.097038 -0.098321 -0.187599 0.097917 0.083428 0.087339 0.085128 0.091178 0.082334 0.100838 0.080914 0.091919 0.077784 0.088152 0.081299 0.103165 0.052191 0.082464 0.111729 0.100686 0.140720 0.133583 0.101724 0.106666 0.108525 0.108692 0.124076 0.124030 0.129096</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2626 8.4023 8.2492 5.8538 6.0130 6.1078 6.2688 6.2611 6.2625 5.6657 5.9826 6.2103 6.1990 5.9439 6.0752 6.2424 6.0314 5.7932 6.1288 5.9050 6.1551 6.1789 6.0970 6.0983 6.1876 0.9021 0.9166 0.9127 0.9149 0.9088 0.9177 0.8992 0.9191 0.9081 0.9222 0.9118 0.9187 0.8968 0.9478 0.9175 0.8883 0.8993 0.8593 0.8664 0.8983 0.8933 0.8915 0.8913 0.8759 0.8760 0.8709</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2626 -0.4023 -0.2492 0.1462 -0.0130 -0.1078 -0.2688 -0.2611 -0.2625 0.3343 0.0174 -0.2103 -0.1990 0.0561 -0.0752 -0.2424 -0.0314 0.2068 -0.1288 0.0950 -0.1551 -0.1789 -0.0970 -0.0983 -0.1876 0.0979 0.0834 0.0873 0.0851 0.0912 0.0823 0.1008 0.0809 0.0919 0.0778 0.0882 0.0813 0.1032 0.0522 0.0825 0.1117 0.1007 0.1407 0.1336 0.1017 0.1067 0.1085 0.1087 0.1241 0.1240 0.1291</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1152 2.0891 2.2978 3.7156 3.8127 3.8490 3.9057 3.8971 3.8828 4.2016 3.7356 3.9377 3.9353 3.8948 3.7147 3.9838 3.9686 3.6102 3.8733 3.5818 4.0101 3.9613 3.9138 3.8768 3.9325 1.0297 1.0320 1.0024 1.0056 1.0062 1.0027 1.0233 1.0018 1.0110 1.0104 0.9992 1.0011 1.0065 1.0164 1.0039 1.0082 0.9959 1.0249 1.0069 1.0124 1.0091 1.0161 1.0124 1.0004 1.0016 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1152 2.0891 2.2978 3.7156 3.8127 3.8490 3.9057 3.8971 3.8828 4.2016 3.7356 3.9377 3.9353 3.8948 3.7147 3.9838 3.9686 3.6102 3.8733 3.5818 4.0101 3.9613 3.9138 3.8768 3.9325 1.0297 1.0320 1.0024 1.0056 1.0062 1.0027 1.0233 1.0018 1.0110 1.0104 0.9992 1.0011 1.0065 1.0164 1.0039 1.0082 0.9959 1.0249 1.0069 1.0124 1.0091 1.0161 1.0124 1.0004 1.0016 1.0005</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1668 0.8974 1.9296 1.1370 1.0641 0.9613 0.8792 0.9249 0.9461 0.8870 0.9533 1.0095 1.0242 1.0208 0.9959 0.9919 0.9939 0.9935 0.9859 0.9922 1.8644 0.9995 0.9681 0.9622 0.9977 0.9850 0.9813 0.9796 0.9892 0.9968 0.9008 1.0273 0.9922 1.2312 1.6565 1.6351 0.9565 0.9884 0.9077 0.8493 1.0349 1.0228 1.3855 1.3533 1.4543 0.9806 1.4353 0.9941 1.4119 0.9809 1.3889 0.9893 0.9891</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029384527</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.759634600068</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">12.11733 -12.40251 -0.28518 16.52348 -16.30517 0.21832 -2.57662 2.08281 -0.49381</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.61061</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.55204</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
