<?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="1.566592"
                        y3="-1.708852"
                        z3="0.387563"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.429959"
                        y3="-1.356123"
                        z3="-1.817122"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.645264"
                        y3="-2.301738"
                        z3="-0.705037"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.723192"
                        y3="1.626937"
                        z3="-0.873291"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.994311"
                        y3="1.144887"
                        z3="-1.491388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.354687"
                        y3="0.328168"
                        z3="-0.393893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.782996"
                        y3="2.771335"
                        z3="0.109902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.450336"
                        y3="1.608461"
                        z3="-1.685188"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.280342"
                        y3="1.85406"
                        z3="-1.26581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.741198"
                        y3="-0.976986"
                        z3="-0.717261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.451647"
                        y3="1.292833"
                        z3="-0.9624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.684977"
                        y3="2.12434"
                        z3="-0.773566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.651014"
                        y3="-0.182119"
                        z3="-0.794152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.83214"
                        y3="-2.927342"
                        z3="0.242361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.627099"
                        y3="-2.660168"
                        z3="0.137561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.520888"
                        y3="-2.30775"
                        z3="1.196977"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.373649"
                        y3="-2.631214"
                        z3="-0.991076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.73132"
                        y3="-2.100838"
                        z3="0.6293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.039831"
                        y3="-1.64932"
                        z3="1.175901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.146873"
                        y3="-0.144279"
                        z3="1.274775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.005825"
                        y3="0.655496"
                        z3="0.143269"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.378559"
                        y3="0.46897"
                        z3="2.499282"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.092033"
                        y3="2.034622"
                        z3="0.239078"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.466607"
                        y3="1.85097"
                        z3="2.59846"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.321378"
                        y3="2.638377"
                        z3="1.468187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.872291"
                        y3="0.711283"
                        z3="-2.481706"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.814844"
                        y3="0.380429"
                        z3="0.586407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.740766"
                        y3="3.729585"
                        z3="-0.412489"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.694743"
                        y3="2.76114"
                        z3="0.707087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.933703"
                        y3="2.732159"
                        z3="0.793891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.32738"
                        y3="2.567878"
                        z3="-2.192028"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.420892"
                        y3="1.460273"
                        z3="-1.043364"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.445423"
                        y3="0.829623"
                        z3="-2.443742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.251918"
                        y3="2.933324"
                        z3="-1.391507"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.486345"
                        y3="3.187843"
                        z3="-0.90028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.108447"
                        y3="1.97782"
                        z3="0.223267"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.463146"
                        y3="1.840087"
                        z3="-1.486238"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.4267"
                        y3="-0.540654"
                        z3="-1.475352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.99591"
                        y3="-0.416377"
                        z3="0.21633"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.750874"
                        y3="-0.760071"
                        z3="-0.987159"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.058792"
                        y3="-3.496625"
                        z3="1.143271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.191286"
                        y3="-3.495792"
                        z3="-0.616808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.282673"
                        y3="-2.208624"
                        z3="2.244006"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.132516"
                        y3="-2.807607"
                        z3="-2.026183"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.176022"
                        y3="-2.087995"
                        z3="2.166014"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.849385"
                        y3="-2.042221"
                        z3="0.554552"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.823271"
                        y3="0.197662"
                        z3="-0.821213"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.490552"
                        y3="-0.139135"
                        z3="3.389369"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.979806"
                        y3="2.641483"
                        z3="-0.649972"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.647154"
                        y3="2.310336"
                        z3="3.561635"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.387606"
                        y3="3.715801"
                        z3="1.542218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" 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:1.5666,-1.7089,.3876;1.43,-1.3561,-1.8171;-2.6453,-2.3017,-.705;1.7232,1.6269,-.8733;2.9943,1.1449,-1.4914;2.3547,.3282,-.3939;1.783,2.7713,.1099;.4503,1.6085,-1.6852;4.2803,1.8541,-1.2658;1.7412,-.977,-.7173;5.4516,1.2928,-.9624;6.685,2.1243,-.7736;5.651,-.1821,-.7942;.8321,-2.9273,.2424;-.6271,-2.6602,.1376;-1.5209,-2.3077,1.197;-1.3736,-2.6312,-.9911;-2.7313,-2.1008,.6293;-4.0398,-1.6493,1.1759;-4.1469,-.1443,1.2748;-4.0058,.6555,.1433;-4.3786,.469,2.4993;-4.092,2.0346,.2391;-4.4666,1.851,2.5985;-4.3214,2.6384,1.4682;2.8723,.7113,-2.4817;2.8148,.3804,.5864;1.7408,3.7296,-.4125;2.6947,2.7611,.7071;.9337,2.7322,.7939;.3274,2.5679,-2.192;-.4209,1.4603,-1.0434;.4454,.8296,-2.4437;4.2519,2.9333,-1.3915;6.4863,3.1878,-.9003;7.1084,1.9778,.2233;7.4631,1.8401,-1.4862;6.4267,-.5407,-1.4754;5.9959,-.4164,.2163;4.7509,-.7601,-.9872;1.0588,-3.4966,1.1433;1.1913,-3.4958,-.6168;-1.2827,-2.2086,2.244;-1.1325,-2.8076,-2.0262;-4.176,-2.088,2.166;-4.8494,-2.0422,.5546;-3.8233,.1977,-.8212;-4.4906,-.1391,3.3894;-3.9798,2.6415,-.65;-4.6472,2.3103,3.5616;-4.3876,3.7158,1.5422;</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">2126.9548997337 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">7.861e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.480 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">0.399 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.884 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="1.56659166"
                                 y3="-1.70885223"
                                 z3="0.38756269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.42995924"
                                 y3="-1.35612341"
                                 z3="-1.81712227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.64526376"
                                 y3="-2.30173842"
                                 z3="-0.70503688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.72319185"
                                 y3="1.62693668"
                                 z3="-0.87329121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.99431064"
                                 y3="1.14488692"
                                 z3="-1.49138849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.3546867"
                                 y3="0.32816812"
                                 z3="-0.39389343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.78299595"
                                 y3="2.77133516"
                                 z3="0.10990186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.45033579"
                                 y3="1.6084614"
                                 z3="-1.68518758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.28034171"
                                 y3="1.85406028"
                                 z3="-1.26581027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.74119829"
                                 y3="-0.97698635"
                                 z3="-0.7172615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.45164716"
                                 y3="1.29283261"
                                 z3="-0.9623996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.68497696"
                                 y3="2.12433979"
                                 z3="-0.77356557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.65101423"
                                 y3="-0.18211862"
                                 z3="-0.79415243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.83214029"
                                 y3="-2.92734152"
                                 z3="0.24236079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.62709856"
                                 y3="-2.66016823"
                                 z3="0.13756093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.52088828"
                                 y3="-2.30774963"
                                 z3="1.19697747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.37364914"
                                 y3="-2.63121354"
                                 z3="-0.99107642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.73132047"
                                 y3="-2.10083801"
                                 z3="0.62930006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0398308"
                                 y3="-1.64932017"
                                 z3="1.17590102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.14687326"
                                 y3="-0.14427906"
                                 z3="1.27477452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.00582497"
                                 y3="0.65549637"
                                 z3="0.14326868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.37855931"
                                 y3="0.46897035"
                                 z3="2.49928184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.09203282"
                                 y3="2.03462226"
                                 z3="0.23907842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.46660706"
                                 y3="1.85096953"
                                 z3="2.59846018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.32137838"
                                 y3="2.63837703"
                                 z3="1.46818669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.87229064"
                                 y3="0.7112833"
                                 z3="-2.48170581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.81484407"
                                 y3="0.38042872"
                                 z3="0.58640678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.74076582"
                                 y3="3.72958472"
                                 z3="-0.41248921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.69474334"
                                 y3="2.76114038"
                                 z3="0.70708708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9337034"
                                 y3="2.7321593"
                                 z3="0.79389105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.3273802"
                                 y3="2.567878"
                                 z3="-2.19202782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.42089224"
                                 y3="1.46027345"
                                 z3="-1.04336373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.44542253"
                                 y3="0.82962326"
                                 z3="-2.44374238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.25191804"
                                 y3="2.93332448"
                                 z3="-1.39150732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.48634514"
                                 y3="3.18784328"
                                 z3="-0.90027985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.10844676"
                                 y3="1.97781958"
                                 z3="0.22326681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.46314601"
                                 y3="1.84008678"
                                 z3="-1.48623822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.42669974"
                                 y3="-0.54065432"
                                 z3="-1.47535208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.99590979"
                                 y3="-0.41637704"
                                 z3="0.21633043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.75087415"
                                 y3="-0.76007119"
                                 z3="-0.98715865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.05879178"
                                 y3="-3.49662454"
                                 z3="1.14327122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.19128582"
                                 y3="-3.49579209"
                                 z3="-0.61680807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.28267305"
                                 y3="-2.20862445"
                                 z3="2.24400562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.13251605"
                                 y3="-2.80760682"
                                 z3="-2.02618327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.17602204"
                                 y3="-2.08799541"
                                 z3="2.1660138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.84938495"
                                 y3="-2.04222053"
                                 z3="0.55455213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.82327103"
                                 y3="0.19766176"
                                 z3="-0.82121332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.49055221"
                                 y3="-0.13913463"
                                 z3="3.38936883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.97980645"
                                 y3="2.64148291"
                                 z3="-0.64997212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.64715427"
                                 y3="2.31033634"
                                 z3="3.56163481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.38760552"
                                 y3="3.71580117"
                                 z3="1.54221845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" 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:1.5666,-1.7089,.3876;1.43,-1.3561,-1.8171;-2.6453,-2.3017,-.705;1.7232,1.6269,-.8733;2.9943,1.1449,-1.4914;2.3547,.3282,-.3939;1.783,2.7713,.1099;.4503,1.6085,-1.6852;4.2803,1.8541,-1.2658;1.7412,-.977,-.7173;5.4516,1.2928,-.9624;6.685,2.1243,-.7736;5.651,-.1821,-.7942;.8321,-2.9273,.2424;-.6271,-2.6602,.1376;-1.5209,-2.3077,1.197;-1.3736,-2.6312,-.9911;-2.7313,-2.1008,.6293;-4.0398,-1.6493,1.1759;-4.1469,-.1443,1.2748;-4.0058,.6555,.1433;-4.3786,.469,2.4993;-4.092,2.0346,.2391;-4.4666,1.851,2.5985;-4.3214,2.6384,1.4682;2.8723,.7113,-2.4817;2.8148,.3804,.5864;1.7408,3.7296,-.4125;2.6947,2.7611,.7071;.9337,2.7322,.7939;.3274,2.5679,-2.192;-.4209,1.4603,-1.0434;.4454,.8296,-2.4437;4.2519,2.9333,-1.3915;6.4863,3.1878,-.9003;7.1084,1.9778,.2233;7.4631,1.8401,-1.4862;6.4267,-.5407,-1.4754;5.9959,-.4164,.2163;4.7509,-.7601,-.9872;1.0588,-3.4966,1.1433;1.1913,-3.4958,-.6168;-1.2827,-2.2086,2.244;-1.1325,-2.8076,-2.0262;-4.176,-2.088,2.166;-4.8494,-2.0422,.5546;-3.8233,.1977,-.8212;-4.4906,-.1391,3.3894;-3.9798,2.6415,-.65;-4.6472,2.3103,3.5616;-4.3876,3.7158,1.5422;</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="1.566592"
                        y3="-1.708852"
                        z3="0.387563"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.429959"
                        y3="-1.356123"
                        z3="-1.817122"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.645264"
                        y3="-2.301738"
                        z3="-0.705037"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.723192"
                        y3="1.626937"
                        z3="-0.873291"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.994311"
                        y3="1.144887"
                        z3="-1.491388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.354687"
                        y3="0.328168"
                        z3="-0.393893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.782996"
                        y3="2.771335"
                        z3="0.109902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.450336"
                        y3="1.608461"
                        z3="-1.685188"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.280342"
                        y3="1.85406"
                        z3="-1.26581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.741198"
                        y3="-0.976986"
                        z3="-0.717261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.451647"
                        y3="1.292833"
                        z3="-0.9624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.684977"
                        y3="2.12434"
                        z3="-0.773566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.651014"
                        y3="-0.182119"
                        z3="-0.794152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.83214"
                        y3="-2.927342"
                        z3="0.242361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.627099"
                        y3="-2.660168"
                        z3="0.137561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.520888"
                        y3="-2.30775"
                        z3="1.196977"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.373649"
                        y3="-2.631214"
                        z3="-0.991076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.73132"
                        y3="-2.100838"
                        z3="0.6293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.039831"
                        y3="-1.64932"
                        z3="1.175901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.146873"
                        y3="-0.144279"
                        z3="1.274775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.005825"
                        y3="0.655496"
                        z3="0.143269"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.378559"
                        y3="0.46897"
                        z3="2.499282"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.092033"
                        y3="2.034622"
                        z3="0.239078"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.466607"
                        y3="1.85097"
                        z3="2.59846"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.321378"
                        y3="2.638377"
                        z3="1.468187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.872291"
                        y3="0.711283"
                        z3="-2.481706"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.814844"
                        y3="0.380429"
                        z3="0.586407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.740766"
                        y3="3.729585"
                        z3="-0.412489"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.694743"
                        y3="2.76114"
                        z3="0.707087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.933703"
                        y3="2.732159"
                        z3="0.793891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.32738"
                        y3="2.567878"
                        z3="-2.192028"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.420892"
                        y3="1.460273"
                        z3="-1.043364"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.445423"
                        y3="0.829623"
                        z3="-2.443742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.251918"
                        y3="2.933324"
                        z3="-1.391507"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.486345"
                        y3="3.187843"
                        z3="-0.90028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.108447"
                        y3="1.97782"
                        z3="0.223267"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.463146"
                        y3="1.840087"
                        z3="-1.486238"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.4267"
                        y3="-0.540654"
                        z3="-1.475352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.99591"
                        y3="-0.416377"
                        z3="0.21633"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.750874"
                        y3="-0.760071"
                        z3="-0.987159"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.058792"
                        y3="-3.496625"
                        z3="1.143271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.191286"
                        y3="-3.495792"
                        z3="-0.616808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.282673"
                        y3="-2.208624"
                        z3="2.244006"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.132516"
                        y3="-2.807607"
                        z3="-2.026183"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.176022"
                        y3="-2.087995"
                        z3="2.166014"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.849385"
                        y3="-2.042221"
                        z3="0.554552"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.823271"
                        y3="0.197662"
                        z3="-0.821213"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.490552"
                        y3="-0.139135"
                        z3="3.389369"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.979806"
                        y3="2.641483"
                        z3="-0.649972"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.647154"
                        y3="2.310336"
                        z3="3.561635"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.387606"
                        y3="3.715801"
                        z3="1.542218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" 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:1.5666,-1.7089,.3876;1.43,-1.3561,-1.8171;-2.6453,-2.3017,-.705;1.7232,1.6269,-.8733;2.9943,1.1449,-1.4914;2.3547,.3282,-.3939;1.783,2.7713,.1099;.4503,1.6085,-1.6852;4.2803,1.8541,-1.2658;1.7412,-.977,-.7173;5.4516,1.2928,-.9624;6.685,2.1243,-.7736;5.651,-.1821,-.7942;.8321,-2.9273,.2424;-.6271,-2.6602,.1376;-1.5209,-2.3077,1.197;-1.3736,-2.6312,-.9911;-2.7313,-2.1008,.6293;-4.0398,-1.6493,1.1759;-4.1469,-.1443,1.2748;-4.0058,.6555,.1433;-4.3786,.469,2.4993;-4.092,2.0346,.2391;-4.4666,1.851,2.5985;-4.3214,2.6384,1.4682;2.8723,.7113,-2.4817;2.8148,.3804,.5864;1.7408,3.7296,-.4125;2.6947,2.7611,.7071;.9337,2.7322,.7939;.3274,2.5679,-2.192;-.4209,1.4603,-1.0434;.4454,.8296,-2.4437;4.2519,2.9333,-1.3915;6.4863,3.1878,-.9003;7.1084,1.9778,.2233;7.4631,1.8401,-1.4862;6.4267,-.5407,-1.4754;5.9959,-.4164,.2163;4.7509,-.7601,-.9872;1.0588,-3.4966,1.1433;1.1913,-3.4958,-.6168;-1.2827,-2.2086,2.244;-1.1325,-2.8076,-2.0262;-4.176,-2.088,2.166;-4.8494,-2.0422,.5546;-3.8233,.1977,-.8212;-4.4906,-.1391,3.3894;-3.9798,2.6415,-.65;-4.6472,2.3103,3.5616;-4.3876,3.7158,1.5422;</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">-1079.73103655</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2126.95489973</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3206.68593628</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5692.36887497</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2485.68293869</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64033521</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90929866</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448572</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000002906179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000002906179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000005812359</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.465653472684</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.7480 17.9074 18.0130 18.2134 18.4070 18.6189 18.6863 18.8209 18.9505 19.1928 19.4008 19.5116 19.5647 19.6949 19.8823 20.0328 20.0986 20.1854 20.3063 20.4999 20.5829 20.7699 20.8399 20.9049 21.1355 21.2769 21.3208 21.4922 21.7361 21.9250 22.0693 22.1537 22.3437 22.5106 22.6845 22.9408 23.0290 23.0980 23.2488 23.3934 23.6334 23.8173 23.8775 23.9541 24.0254 24.1277 24.3622 24.4784 24.5525 24.8996 24.9610 25.1885 25.3452 25.6403 25.7827 25.8914 26.0102 26.2017 26.4888 26.5890 26.7721 26.8257 27.0068 27.1808 27.2361 27.3771 27.5979 27.6577 27.8343 27.9513 28.0590 28.2280 28.3195 28.4104 28.5448 28.6419 28.7222 28.8926 28.9829 29.1175 29.1854 29.2918 29.3531 29.4601 29.6399 29.7410 29.8783 29.9808 30.1344 30.1663 30.2784 30.4824 30.5863 30.7603 30.8095 30.9350 31.1799 31.2466 31.4707 31.4854 31.6887 31.9730 31.9867 32.0635 32.1765 32.2338 32.3356 32.4290 32.7456 32.9040 33.0269 33.1505 33.3522 33.3673 33.5252 33.5867 33.6930 33.7532 33.9508 34.0712 34.2791 34.4338 34.6523 34.8587 35.0420 35.1430 35.2665 35.3423 35.4410 35.6253 35.7766 35.8403 35.9126 36.0510 36.2524 36.3684 36.4385 36.5683 36.6877 36.9140 37.1828 37.2599 37.3235 37.5918 37.6654 37.8448 37.9065 38.1773 38.3258 38.4001 38.5468 38.6539 38.7583 38.8291 38.9072 39.0608 39.1773 39.3389 39.4080 39.5242 39.8051 39.8845 40.0596 40.1347 40.2369 40.4112 40.4963 40.6857 40.9321 40.9878 41.0877 41.2044 41.3299 41.3588 41.6838 41.8122 41.8588 41.9950 42.2383 42.3323 42.4251 42.4937 42.6290 42.6398 42.8314 42.9395 43.0680 43.0744 43.2121 43.4051 43.5362 43.7244 43.8536 43.9013 44.0664 44.1568 44.2488 44.3326 44.5363 44.6612 44.8962 44.9798 45.0195 45.0892 45.3031 45.3758 45.6375 45.7716 45.9942 46.0879 46.3269 46.3909 46.4599 46.6708 46.7798 46.9737 47.1907 47.2287 47.4267 47.4522 47.7287 47.7777 47.9562 48.0597 48.1760 48.2448 48.5010 48.6146 48.8302 48.9798 49.1561 49.3377 49.6835 49.7153 49.9934 50.0893 50.2754 50.3928 50.5458 50.8236 51.2930 51.3974 51.8226 52.0705 52.3285 52.4592 52.5429 52.9208 53.1496 53.5948 53.7509 54.1209 54.4221 54.5481 54.9120 55.0507 55.1251 55.4726 55.7491 55.8023 56.1026 56.2927 56.6401 56.7397 57.0152 57.1324 57.3069 57.4982 57.7897 58.0465 58.4661 58.7311 58.8253 58.9241 59.1879 59.3374 59.6725 59.9485 60.0552 60.3283 60.5250 60.8118 61.3439 61.5801 61.8759 62.0662 62.1389 62.3201 62.4770 62.6702 63.0368 63.2279 63.5079 63.9433 64.0448 64.6015 64.6678 64.9502 65.1540 65.3896 65.7895 66.4124 66.5860 66.8183 66.9902 67.1033 67.2838 67.6134 67.6693 67.8567 68.2065 68.6899 68.9833 69.0350 69.3712 69.9881 70.1334 70.3303 70.5676 70.6363 70.7521 70.9652 71.0597 71.2179 71.5393 71.7718 72.1369 72.3367 72.5816 72.8881 73.0920 73.2979 73.3867 73.5565 73.6986 74.0131 74.2107 74.3800 74.6466 74.7428 74.9815 75.2353 75.3147 75.4377 75.5967 75.6949 75.7286 75.9236 76.2228 76.3656 76.5818 76.6551 76.9404 77.3638 77.4635 77.6419 77.7254 77.9433 78.1100 78.2645 78.4347 78.4963 78.5784 78.8097 78.8414 78.9119 79.0083 79.2761 79.3069 79.4813 79.4952 79.6710 79.9429 79.9645 80.0924 80.1999 80.3874 80.4548 80.7096 80.9965 81.1460 81.2309 81.2777 81.5650 81.6955 81.7162 81.8160 81.9417 82.1393 82.1809 82.2612 82.4206 82.6852 82.7738 83.0486 83.1008 83.2628 83.3955 83.4576 83.4987 83.7548 83.9085 84.0082 84.1851 84.3171 84.4915 84.6132 84.7159 84.9609 85.0889 85.1208 85.1862 85.2433 85.4111 85.5724 85.5948 85.7082 85.8182 86.0095 86.0765 86.2031 86.2823 86.5885 86.6847 86.7331 86.7924 86.9894 87.0640 87.2165 87.3286 87.4503 87.5124 87.6708 87.8151 87.8712 87.9976 88.1874 88.4857 88.5126 88.6313 88.6685 88.8122 88.9773 89.2405 89.3479 89.3820 89.5245 89.6975 89.8630 89.9366 90.0697 90.1803 90.3840 90.5582 90.6890 90.7748 91.0616 91.1775 91.2911 91.3868 91.4352 91.8235 91.9243 91.9910 92.1287 92.3438 92.3981 92.5023 92.5689 92.6656 92.7378 92.7888 92.9355 93.0691 93.2549 93.3508 93.4236 93.5400 93.6490 93.7739 93.9474 93.9804 94.1338 94.2911 94.3634 94.5383 94.5779 94.8497 94.8892 95.0540 95.2510 95.3754 95.5014 95.6466 95.7708 95.7964 95.8648 96.0947 96.2775 96.4026 96.5989 96.7134 97.0948 97.2262 97.2732 97.3066 97.4088 97.5621 97.6847 97.7696 97.9132 97.9614 98.1805 98.2856 98.4952 98.6532 98.7570 98.8438 99.0778 99.1904 99.2988 99.4027 99.5570 99.6177 99.6784 99.8577 99.9068 100.0093 100.1651 100.3562 100.5222 100.7222 100.9339 101.0393 101.1937 101.2829 101.5023 101.6866 101.8582 102.0094 102.3122 102.4708 102.6011 102.7349 102.8999 103.0257 103.1947 103.3420 103.4708 103.5259 103.7832 103.8748 104.1343 104.3895 104.5908 104.7621 104.8485 105.1216 105.3441 105.4902 105.5549 105.6073 105.7079 105.7993 106.0824 106.1694 106.2981 106.4889 106.5860 106.7413 106.9499 107.0398 107.2445 107.3541 107.4236 107.5373 107.6548 107.7479 108.0340 108.2418 108.3743 108.5993 108.7139 108.9369 109.0424 109.0881 109.2891 109.4436 109.5346 109.6613 109.8156 109.8595 110.0330 110.1083 110.2730 110.4115 110.4639 110.6441 110.9036 110.9800 111.2484 111.3474 111.6419 111.7687 111.8303 112.0221 112.1353 112.3282 112.4191 112.6130 112.6632 112.7219 112.8576 113.0904 113.4678 113.5050 113.7245 113.8353 114.0991 114.2251 114.3915 114.4570 114.7011 114.7725 114.8454 114.8979 115.0384 115.1192 115.2870 115.4810 115.5620 115.7636 115.8230 115.9315 115.9924 116.2139 116.5989 116.8328 116.9941 117.1125 117.1403 117.2666 117.3005 117.4522 117.6089 117.7671 117.8054 117.8444 118.1413 118.1755 118.2973 118.4252 118.5800 118.6333 118.7625 118.8580 119.0110 119.2364 119.6832 119.8944 119.9839 120.0710 120.3687 120.4457 120.5134 120.7134 120.8020 120.9663 120.9916 121.1905 121.5725 121.7708 121.9568 122.2005 122.3571 122.5891 122.9011 123.0765 123.2362 123.6458 123.8951 124.0055 124.1125 124.3394 124.6663 124.8924 125.1492 125.2656 125.5131 125.7946 126.1041 126.1981 126.3543 126.6183 126.9722 127.1112 127.1356 127.5864 127.7596 128.2704 128.3698 128.5896 128.8775 128.9987 129.1975 129.3086 129.4853 129.6437 129.8060 130.0780 130.1488 130.3411 130.4871 130.7916 130.8329 130.9613 131.1982 131.5310 131.6107 131.8583 132.0540 132.3589 132.4098 132.7414 133.1560 133.3144 133.4463 133.6121 133.6449 133.8731 134.0320 134.2654 134.6824 134.9004 135.0330 135.1395 135.2280 135.7436 135.9442 136.3776 136.5299 136.9591 137.0410 137.1873 137.6804 138.4384 138.5180 138.6380 138.8837 138.9962 139.4155 140.0553 140.1996 140.6744 140.8005 140.9707 141.3077 141.5090 141.6471 141.6838 142.0762 142.2544 142.6839 142.8163 143.1212 143.2279 143.3901 143.5629 143.8734 144.2726 144.3963 144.6037 144.7415 144.8669 145.0161 145.2466 145.3672 145.6584 145.8325 146.1222 146.2301 146.4483 146.8039 146.8403 147.0301 147.5458 147.8275 148.0009 148.2732 148.4263 148.5902 148.6599 148.9185 149.1845 149.4999 149.5576 149.6196 149.7870 150.0334 150.1992 150.4187 150.5953 150.9082 151.0116 151.1374 151.3463 151.4843 151.6912 152.0496 152.3492 152.3762 152.8631 153.1054 153.2637 153.3317 153.7967 154.0323 154.2395 154.4479 154.8544 154.9416 155.6559 155.8365 156.5472 156.6471 156.7478 157.4017 157.6605 157.8481 157.9202 158.4003 158.9644 159.1377 159.3123 159.4772 159.7583 159.7856 160.2675 160.8787 161.2416 161.4130 161.7557 161.8946 162.5744 162.7227 163.6163 164.7888 165.3195 166.1651 167.9728 168.4686 169.0687 169.7967 172.0167 172.3129 173.6727 176.4285 178.9143 179.4129 180.0866 182.4323 184.8541 185.5371 186.5908 187.0376 188.9961 189.1361 189.4889 190.0037 192.7674 193.9073 196.6696 199.7317 201.8812 204.5254 205.1579 206.9695 618.2505 620.9419 622.8835 626.1289 631.1632 632.7479 634.6523 635.5313 636.6227 637.2656 639.0656 639.4986 639.7766 641.4300 642.5151 643.8759 644.8257 648.2936 650.7252 651.4041 651.9124 659.3779 1201.0596 1206.4697 1210.4111</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">-0.262913 -0.397137 -0.257096 0.121756 0.000667 -0.135151 -0.271332 -0.258397 -0.244877 0.356899 -0.007165 -0.210662 -0.226692 0.057894 -0.079001 -0.270247 0.009788 0.228218 -0.112954 0.053910 -0.173964 -0.157580 -0.119543 -0.116536 -0.137742 0.103949 0.090526 0.086307 0.084411 0.095506 0.081437 0.086787 0.097506 0.092081 0.078315 0.083421 0.086668 0.090726 0.086561 0.088452 0.102606 0.109961 0.124904 0.146511 0.088720 0.108567 0.118333 0.103932 0.125386 0.123608 0.124676</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">8.2629 8.3971 8.2571 5.8782 5.9993 6.1352 6.2713 6.2584 6.2449 5.6431 6.0072 6.2107 6.2267 5.9421 6.0790 6.2702 5.9902 5.7718 6.1130 5.9461 6.1740 6.1576 6.1195 6.1165 6.1377 0.8961 0.9095 0.9137 0.9156 0.9045 0.9186 0.9132 0.9025 0.9079 0.9217 0.9166 0.9133 0.9093 0.9134 0.9115 0.8974 0.8900 0.8751 0.8535 0.9113 0.8914 0.8817 0.8961 0.8746 0.8764 0.8753</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">-0.2629 -0.3971 -0.2571 0.1218 0.0007 -0.1352 -0.2713 -0.2584 -0.2449 0.3569 -0.0072 -0.2107 -0.2267 0.0579 -0.0790 -0.2702 0.0098 0.2282 -0.1130 0.0539 -0.1740 -0.1576 -0.1195 -0.1165 -0.1377 0.1039 0.0905 0.0863 0.0844 0.0955 0.0814 0.0868 0.0975 0.0921 0.0783 0.0834 0.0867 0.0907 0.0866 0.0885 0.1026 0.1100 0.1249 0.1465 0.0887 0.1086 0.1183 0.1039 0.1254 0.1236 0.1247</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1224 2.1048 2.2997 3.7430 3.7935 3.8613 3.9057 3.9084 3.8955 4.1850 3.7463 3.9407 3.9370 3.8847 3.6906 4.0344 3.9536 3.6166 3.8500 3.7081 3.9810 3.9859 3.9461 3.9620 3.9643 1.0264 1.0287 1.0025 1.0059 1.0057 1.0031 1.0011 1.0218 1.0106 1.0100 0.9996 0.9987 1.0020 1.0009 1.0141 0.9925 1.0103 1.0182 1.0132 1.0112 1.0082 1.0224 1.0114 1.0004 1.0006 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1224 2.1048 2.2997 3.7430 3.7935 3.8613 3.9057 3.9084 3.8955 4.1850 3.7463 3.9407 3.9370 3.8847 3.6906 4.0344 3.9536 3.6166 3.8500 3.7081 3.9810 3.9859 3.9461 3.9620 3.9643 1.0264 1.0287 1.0025 1.0059 1.0057 1.0031 1.0011 1.0218 1.0106 1.0100 0.9996 0.9987 1.0020 1.0009 1.0141 0.9925 1.0103 1.0182 1.0132 1.0112 1.0082 1.0224 1.0114 1.0004 1.0006 1.0000</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">1.1599 0.8942 1.9512 1.1371 1.0520 0.9578 0.8660 0.9257 0.9549 0.9210 0.9471 0.9978 1.0057 1.0220 0.9979 0.9908 0.9914 0.9914 0.9943 0.9846 1.8695 0.9966 0.9654 0.9633 0.9968 0.9836 0.9849 0.9856 0.9873 0.9949 0.8940 0.9892 1.0295 1.2364 1.6533 1.6558 0.9542 0.9714 0.9043 0.9047 1.0197 1.0035 1.3887 1.3769 1.4680 0.9631 1.4528 0.9730 1.4159 0.9778 1.4392 0.9763 0.9746</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">-0.023940416</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754976961835</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">21.34994 -21.22373 0.12621 15.77100 -15.57630 0.19470 -0.65586 1.39584 0.73998</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.77550</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.97117</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
