<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.978614"
                        y3="2.851409"
                        z3="-1.196657"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.508357"
                        y3="-1.08485"
                        z3="0.237023"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.564193"
                        y3="-1.761676"
                        z3="-0.288193"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.535062"
                        y3="-0.558691"
                        z3="0.754524"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.923473"
                        y3="-2.67215"
                        z3="-2.689012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.525767"
                        y3="1.70205"
                        z3="0.33977"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.702235"
                        y3="1.22966"
                        z3="1.74112"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.295869"
                        y3="0.412828"
                        z3="0.600497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.216407"
                        y3="1.706891"
                        z3="-0.383881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.131973"
                        y3="1.586052"
                        z3="-1.842276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.540251"
                        y3="0.744035"
                        z3="2.574359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.738643"
                        y3="1.951121"
                        z3="2.572845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.833306"
                        y3="-0.905451"
                        z3="0.14477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.120847"
                        y3="1.049394"
                        z3="-2.477731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.375101"
                        y3="1.409817"
                        z3="-2.672149"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.982476"
                        y3="-2.359546"
                        z3="-0.091025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.405973"
                        y3="-2.457713"
                        z3="0.492896"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.962344"
                        y3="-2.52691"
                        z3="-1.549794"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.31999"
                        y3="-1.425387"
                        z3="0.293378"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.743359"
                        y3="-3.571867"
                        z3="1.243025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.574468"
                        y3="-1.511854"
                        z3="0.877978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.011837"
                        y3="-3.652361"
                        z3="1.805943"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.923855"
                        y3="-2.628959"
                        z3="1.6351"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.257845"
                        y3="0.64455"
                        z3="0.149699"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.824762"
                        y3="0.903319"
                        z3="-1.08793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.4900"
                        y3="1.600924"
                        z3="0.799906"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.628357"
                        y3="2.144528"
                        z3="-1.678785"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.28998"
                        y3="2.832992"
                        z3="0.192563"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.859014"
                        y3="3.109135"
                        z3="-1.044055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.176301"
                        y3="2.517092"
                        z3="0.038536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.370848"
                        y3="0.493939"
                        z3="0.491127"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.346485"
                        y3="1.396385"
                        z3="0.191705"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.709124"
                        y3="0.332342"
                        z3="2.009433"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.149288"
                        y3="1.580061"
                        z3="3.157596"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.868408"
                        y3="-0.019924"
                        z3="3.281382"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.298777"
                        y3="2.825179"
                        z3="3.057181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.132365"
                        y3="1.299922"
                        z3="3.355682"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.580949"
                        y3="2.294788"
                        z3="1.971024"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.357853"
                        y3="1.605273"
                        z3="-3.387916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.007906"
                        y3="0.004387"
                        z3="-2.759412"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.979582"
                        y3="1.116648"
                        z3="-1.811266"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.578929"
                        y3="0.347438"
                        z3="-2.818031"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.240565"
                        y3="1.852944"
                        z3="-3.661167"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.257152"
                        y3="1.862333"
                        z3="-2.221538"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.605689"
                        y3="-3.160489"
                        z3="0.317603"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.047568"
                        y3="-0.566509"
                        z3="-0.305797"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.025995"
                        y3="-4.367997"
                        z3="1.395536"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.285709"
                        y3="-4.517518"
                        z3="2.395132"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.907243"
                        y3="-2.685743"
                        z3="2.084807"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.423776"
                        y3="0.145681"
                        z3="-1.5774"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.058892"
                        y3="1.390394"
                        z3="1.771309"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.074032"
                        y3="2.351283"
                        z3="-2.643163"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.689739"
                        y3="3.581554"
                        z3="0.693043"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.700873"
                        y3="4.072356"
                        z3="-1.510943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-.9786,2.8514,-1.1967;-1.5084,-1.0849,.237;-3.5642,-1.7617,-.2882;3.5351,-.5587,.7545;-.9235,-2.6721,-2.689;-2.5258,1.7021,.3398;-2.7022,1.2297,1.7411;-3.2959,.4128,.6005;-1.2164,1.7069,-.3839;-1.132,1.5861,-1.8423;-1.5403,.744,2.5744;-3.7386,1.9511,2.5728;-2.8333,-.9055,.1448;.1208,1.0494,-2.4777;-2.3751,1.4098,-2.6721;-.9825,-2.3595,-.091;.406,-2.4577,.4929;-.9623,-2.5269,-1.5498;1.32,-1.4254,.2934;.7434,-3.5719,1.243;2.5745,-1.5119,.878;2.0118,-3.6524,1.8059;2.9239,-2.629,1.6351;3.2578,.6445,.1497;3.8248,.9033,-1.0879;2.49,1.6009,.7999;3.6284,2.1445,-1.6788;2.29,2.833,.1926;2.859,3.1091,-1.0441;-3.1763,2.5171,.0385;-4.3708,.4939,.4911;-.3465,1.3964,.1917;-.7091,.3323,2.0094;-1.1493,1.5801,3.1576;-1.8684,-.0199,3.2814;-3.2988,2.8252,3.0572;-4.1324,1.2999,3.3557;-4.5809,2.2948,1.971;.3579,1.6053,-3.3879;-.0079,.0044,-2.7594;.9796,1.1166,-1.8113;-2.5789,.3474,-2.818;-2.2406,1.8529,-3.6612;-3.2572,1.8623,-2.2215;-1.6057,-3.1605,.3176;1.0476,-.5665,-.3058;.026,-4.368,1.3955;2.2857,-4.5175,2.3951;3.9072,-2.6857,2.0848;4.4238,.1457,-1.5774;2.0589,1.3904,1.7713;4.074,2.3513,-2.6432;1.6897,3.5816,.693;2.7009,4.0724,-1.5109;</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">1696</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1249</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2891.8782734292 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.177e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.515 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">0.419 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.950 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.97861374"
                                 y3="2.85140905"
                                 z3="-1.19665679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.50835716"
                                 y3="-1.08485044"
                                 z3="0.23702341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.56419306"
                                 y3="-1.76167586"
                                 z3="-0.28819255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.53506201"
                                 y3="-0.55869077"
                                 z3="0.75452442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.92347348"
                                 y3="-2.67214962"
                                 z3="-2.68901223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.52576733"
                                 y3="1.70205028"
                                 z3="0.3397701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.70223469"
                                 y3="1.22966048"
                                 z3="1.74111958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.29586882"
                                 y3="0.41282811"
                                 z3="0.60049734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2164071"
                                 y3="1.70689116"
                                 z3="-0.38388071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.13197288"
                                 y3="1.58605185"
                                 z3="-1.84227586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.54025147"
                                 y3="0.74403538"
                                 z3="2.57435947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.73864307"
                                 y3="1.9511207"
                                 z3="2.57284477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.83330613"
                                 y3="-0.90545132"
                                 z3="0.14477015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.12084707"
                                 y3="1.04939435"
                                 z3="-2.47773106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.3751013"
                                 y3="1.40981654"
                                 z3="-2.67214876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.98247568"
                                 y3="-2.3595458"
                                 z3="-0.09102507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.40597272"
                                 y3="-2.45771298"
                                 z3="0.49289586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.96234354"
                                 y3="-2.52691036"
                                 z3="-1.54979376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.31998966"
                                 y3="-1.42538719"
                                 z3="0.29337837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.74335939"
                                 y3="-3.57186695"
                                 z3="1.24302467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.57446821"
                                 y3="-1.5118542"
                                 z3="0.87797812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.01183704"
                                 y3="-3.65236082"
                                 z3="1.80594314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.92385499"
                                 y3="-2.62895939"
                                 z3="1.63510027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.25784532"
                                 y3="0.64454955"
                                 z3="0.1496992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.824762"
                                 y3="0.90331868"
                                 z3="-1.08793033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.49000031"
                                 y3="1.60092389"
                                 z3="0.79990604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.62835728"
                                 y3="2.14452842"
                                 z3="-1.67878494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.28998003"
                                 y3="2.83299207"
                                 z3="0.19256263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.8590135"
                                 y3="3.10913476"
                                 z3="-1.04405541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.17630149"
                                 y3="2.51709199"
                                 z3="0.03853565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.37084787"
                                 y3="0.49393852"
                                 z3="0.49112703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.34648516"
                                 y3="1.39638548"
                                 z3="0.19170516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.70912396"
                                 y3="0.33234238"
                                 z3="2.00943251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.14928785"
                                 y3="1.58006078"
                                 z3="3.15759573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.86840821"
                                 y3="-0.01992354"
                                 z3="3.28138151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.29877716"
                                 y3="2.825179"
                                 z3="3.0571807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.13236495"
                                 y3="1.29992168"
                                 z3="3.35568151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.58094948"
                                 y3="2.29478774"
                                 z3="1.97102364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.35785275"
                                 y3="1.60527276"
                                 z3="-3.38791596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.00790647"
                                 y3="0.00438735"
                                 z3="-2.75941214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.97958201"
                                 y3="1.11664761"
                                 z3="-1.81126554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.57892907"
                                 y3="0.34743757"
                                 z3="-2.81803127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.24056469"
                                 y3="1.85294431"
                                 z3="-3.66116748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.25715238"
                                 y3="1.86233262"
                                 z3="-2.22153812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.60568865"
                                 y3="-3.16048889"
                                 z3="0.31760312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.04756798"
                                 y3="-0.56650921"
                                 z3="-0.30579712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.02599522"
                                 y3="-4.36799686"
                                 z3="1.39553567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.28570879"
                                 y3="-4.51751759"
                                 z3="2.39513246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.90724272"
                                 y3="-2.68574273"
                                 z3="2.08480704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.42377614"
                                 y3="0.14568118"
                                 z3="-1.57739991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.05889233"
                                 y3="1.39039386"
                                 z3="1.77130938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.07403166"
                                 y3="2.35128315"
                                 z3="-2.64316312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.68973897"
                                 y3="3.58155369"
                                 z3="0.69304318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.70087253"
                                 y3="4.07235608"
                                 z3="-1.51094285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO4">
                           <atomArray count="24 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2610999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-.9786,2.8514,-1.1967;-1.5084,-1.0849,.237;-3.5642,-1.7617,-.2882;3.5351,-.5587,.7545;-.9235,-2.6721,-2.689;-2.5258,1.7021,.3398;-2.7022,1.2297,1.7411;-3.2959,.4128,.6005;-1.2164,1.7069,-.3839;-1.132,1.5861,-1.8423;-1.5403,.744,2.5744;-3.7386,1.9511,2.5728;-2.8333,-.9055,.1448;.1208,1.0494,-2.4777;-2.3751,1.4098,-2.6721;-.9825,-2.3595,-.091;.406,-2.4577,.4929;-.9623,-2.5269,-1.5498;1.32,-1.4254,.2934;.7434,-3.5719,1.243;2.5745,-1.5119,.878;2.0118,-3.6524,1.8059;2.9239,-2.629,1.6351;3.2578,.6445,.1497;3.8248,.9033,-1.0879;2.49,1.6009,.7999;3.6284,2.1445,-1.6788;2.29,2.833,.1926;2.859,3.1091,-1.0441;-3.1763,2.5171,.0385;-4.3708,.4939,.4911;-.3465,1.3964,.1917;-.7091,.3323,2.0094;-1.1493,1.5801,3.1576;-1.8684,-.0199,3.2814;-3.2988,2.8252,3.0572;-4.1324,1.2999,3.3557;-4.5809,2.2948,1.971;.3579,1.6053,-3.3879;-.0079,.0044,-2.7594;.9796,1.1166,-1.8113;-2.5789,.3474,-2.818;-2.2406,1.8529,-3.6612;-3.2572,1.8623,-2.2215;-1.6057,-3.1605,.3176;1.0476,-.5665,-.3058;.026,-4.368,1.3955;2.2857,-4.5175,2.3951;3.9072,-2.6857,2.0848;4.4238,.1457,-1.5774;2.0589,1.3904,1.7713;4.074,2.3513,-2.6432;1.6897,3.5816,.693;2.7009,4.0724,-1.5109;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.978614"
                        y3="2.851409"
                        z3="-1.196657"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.508357"
                        y3="-1.08485"
                        z3="0.237023"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.564193"
                        y3="-1.761676"
                        z3="-0.288193"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.535062"
                        y3="-0.558691"
                        z3="0.754524"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.923473"
                        y3="-2.67215"
                        z3="-2.689012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.525767"
                        y3="1.70205"
                        z3="0.33977"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.702235"
                        y3="1.22966"
                        z3="1.74112"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.295869"
                        y3="0.412828"
                        z3="0.600497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.216407"
                        y3="1.706891"
                        z3="-0.383881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.131973"
                        y3="1.586052"
                        z3="-1.842276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.540251"
                        y3="0.744035"
                        z3="2.574359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.738643"
                        y3="1.951121"
                        z3="2.572845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.833306"
                        y3="-0.905451"
                        z3="0.14477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.120847"
                        y3="1.049394"
                        z3="-2.477731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.375101"
                        y3="1.409817"
                        z3="-2.672149"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.982476"
                        y3="-2.359546"
                        z3="-0.091025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.405973"
                        y3="-2.457713"
                        z3="0.492896"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.962344"
                        y3="-2.52691"
                        z3="-1.549794"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.31999"
                        y3="-1.425387"
                        z3="0.293378"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.743359"
                        y3="-3.571867"
                        z3="1.243025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.574468"
                        y3="-1.511854"
                        z3="0.877978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.011837"
                        y3="-3.652361"
                        z3="1.805943"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.923855"
                        y3="-2.628959"
                        z3="1.6351"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.257845"
                        y3="0.64455"
                        z3="0.149699"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.824762"
                        y3="0.903319"
                        z3="-1.08793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.4900"
                        y3="1.600924"
                        z3="0.799906"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.628357"
                        y3="2.144528"
                        z3="-1.678785"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.28998"
                        y3="2.832992"
                        z3="0.192563"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.859014"
                        y3="3.109135"
                        z3="-1.044055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.176301"
                        y3="2.517092"
                        z3="0.038536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.370848"
                        y3="0.493939"
                        z3="0.491127"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.346485"
                        y3="1.396385"
                        z3="0.191705"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.709124"
                        y3="0.332342"
                        z3="2.009433"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.149288"
                        y3="1.580061"
                        z3="3.157596"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.868408"
                        y3="-0.019924"
                        z3="3.281382"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.298777"
                        y3="2.825179"
                        z3="3.057181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.132365"
                        y3="1.299922"
                        z3="3.355682"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.580949"
                        y3="2.294788"
                        z3="1.971024"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.357853"
                        y3="1.605273"
                        z3="-3.387916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.007906"
                        y3="0.004387"
                        z3="-2.759412"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.979582"
                        y3="1.116648"
                        z3="-1.811266"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.578929"
                        y3="0.347438"
                        z3="-2.818031"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.240565"
                        y3="1.852944"
                        z3="-3.661167"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.257152"
                        y3="1.862333"
                        z3="-2.221538"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.605689"
                        y3="-3.160489"
                        z3="0.317603"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.047568"
                        y3="-0.566509"
                        z3="-0.305797"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.025995"
                        y3="-4.367997"
                        z3="1.395536"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.285709"
                        y3="-4.517518"
                        z3="2.395132"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.907243"
                        y3="-2.685743"
                        z3="2.084807"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.423776"
                        y3="0.145681"
                        z3="-1.5774"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.058892"
                        y3="1.390394"
                        z3="1.771309"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.074032"
                        y3="2.351283"
                        z3="-2.643163"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.689739"
                        y3="3.581554"
                        z3="0.693043"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.700873"
                        y3="4.072356"
                        z3="-1.510943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-.9786,2.8514,-1.1967;-1.5084,-1.0849,.237;-3.5642,-1.7617,-.2882;3.5351,-.5587,.7545;-.9235,-2.6721,-2.689;-2.5258,1.7021,.3398;-2.7022,1.2297,1.7411;-3.2959,.4128,.6005;-1.2164,1.7069,-.3839;-1.132,1.5861,-1.8423;-1.5403,.744,2.5744;-3.7386,1.9511,2.5728;-2.8333,-.9055,.1448;.1208,1.0494,-2.4777;-2.3751,1.4098,-2.6721;-.9825,-2.3595,-.091;.406,-2.4577,.4929;-.9623,-2.5269,-1.5498;1.32,-1.4254,.2934;.7434,-3.5719,1.243;2.5745,-1.5119,.878;2.0118,-3.6524,1.8059;2.9239,-2.629,1.6351;3.2578,.6445,.1497;3.8248,.9033,-1.0879;2.49,1.6009,.7999;3.6284,2.1445,-1.6788;2.29,2.833,.1926;2.859,3.1091,-1.0441;-3.1763,2.5171,.0385;-4.3708,.4939,.4911;-.3465,1.3964,.1917;-.7091,.3323,2.0094;-1.1493,1.5801,3.1576;-1.8684,-.0199,3.2814;-3.2988,2.8252,3.0572;-4.1324,1.2999,3.3557;-4.5809,2.2948,1.971;.3579,1.6053,-3.3879;-.0079,.0044,-2.7594;.9796,1.1166,-1.8113;-2.5789,.3474,-2.818;-2.2406,1.8529,-3.6612;-3.2572,1.8623,-2.2215;-1.6057,-3.1605,.3176;1.0476,-.5665,-.3058;.026,-4.368,1.3955;2.2857,-4.5175,2.3951;3.9072,-2.6857,2.0848;4.4238,.1457,-1.5774;2.0589,1.3904,1.7713;4.074,2.3513,-2.6432;1.6897,3.5816,.693;2.7009,4.0724,-1.5109;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3201</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2734.1429</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1540.3139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1285.32606518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2891.87827343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4177.20433861</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7497.12638127</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3319.92204266</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03661466</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2565.00668253</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1279.68061735</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00441161</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000205686748</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000205686748</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000411373496</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.711613965043</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1249">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1249">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1249"
                            units="nonsi:electronvolt">-525.2013 -524.6680 -523.6282 -523.3190 -392.8961 -283.6763 -282.8473 -281.8059 -281.5123 -281.2271 -281.1931 -281.0233 -280.5784 -280.4738 -280.1885 -280.1510 -279.9903 -279.9800 -279.8771 -279.8739 -279.8714 -279.8531 -279.8518 -279.8181 -279.7198 -279.2652 -279.2636 -279.2005 -279.1366 -34.1801 -33.0242 -32.5962 -31.4918 -28.4250 -27.5262 -27.1907 -26.7166 -25.3650 -24.1530 -24.0314 -23.7356 -23.5980 -23.3284 -22.9518 -22.1183 -21.9718 -21.8119 -20.7904 -20.5380 -19.9417 -19.7770 -19.5254 -18.9356 -18.5723 -18.0139 -17.8968 -17.7628 -16.9311 -16.5711 -16.4478 -16.1929 -16.0534 -16.0052 -15.8707 -15.5258 -15.2782 -15.1688 -15.0348 -14.8422 -14.6822 -14.4921 -14.3325 -14.2103 -14.1194 -13.9660 -13.9292 -13.7960 -13.5043 -13.3293 -13.1267 -13.0569 -13.0305 -12.9408 -12.8437 -12.7111 -12.6741 -12.5922 -12.4644 -12.3260 -12.1473 -12.0111 -11.8496 -11.7282 -11.6789 -11.6500 -11.4118 -10.8676 -10.4153 -9.8844 -9.6929 -9.6574 -9.4676 -9.2964 -8.7117 0.9163 1.5266 1.6017 1.7961 1.8852 2.5257 2.9129 3.1566 3.4813 3.5275 3.8588 4.0567 4.1404 4.2802 4.3783 4.6145 4.6805 4.8048 4.8932 4.9146 4.9993 5.1583 5.3363 5.3482 5.5105 5.5609 5.6326 5.7781 5.8240 5.8770 5.8901 5.9793 6.0768 6.2552 6.3516 6.4067 6.5342 6.6324 6.7549 6.7721 6.9595 6.9915 7.0181 7.1241 7.2090 7.3345 7.5497 7.5936 7.6270 7.8568 7.9179 8.0302 8.1255 8.1979 8.2760 8.3590 8.4504 8.4840 8.5066 8.8015 8.9761 8.9893 9.1020 9.2372 9.4125 9.4284 9.4954 9.6593 9.8807 9.9123 10.0168 10.1094 10.1449 10.3766 10.5088 10.6714 10.7668 10.8558 11.0019 11.0377 11.1462 11.1919 11.2607 11.3390 11.4240 11.5310 11.5850 11.6685 11.7595 11.8621 12.0383 12.1739 12.2284 12.3432 12.4766 12.5326 12.7393 12.8762 12.9673 12.9926 13.0542 13.1687 13.2288 13.2972 13.3759 13.4799 13.5193 13.6204 13.7272 13.8223 13.8566 13.9060 13.9737 14.1369 14.1764 14.2694 14.3580 14.5271 14.5319 14.6034 14.6644 14.7353 14.7920 14.8369 15.0161 15.1915 15.2463 15.3749 15.4191 15.4748 15.5893 15.6477 15.7165 15.7896 15.8938 15.9386 15.9845 16.0139 16.0873 16.2551 16.2963 16.4162 16.4659 16.6118 16.6630 16.7826 16.9464 17.0635 17.1148 17.2669 17.3467 17.4807 17.5283 17.6491 17.7534 17.8974 18.0578 18.0697 18.2414 18.4221 18.5154 18.6780 18.7496 18.9345 19.0802 19.2475 19.4615 19.6392 19.8077 19.9175 20.0549 20.1149 20.1993 20.3126 20.4567 20.5594 20.7320 20.8140 21.0030 21.0836 21.2322 21.3892 21.4482 21.5253 21.6799 21.7139 21.8461 21.9395 22.2002 22.2530 22.3612 22.4248 22.5846 22.6898 22.8941 23.0420 23.1148 23.3461 23.4717 23.5249 23.8544 23.9310 24.0770 24.1224 24.1745 24.3858 24.5195 24.5831 24.7023 24.8014 24.8961 25.1708 25.2604 25.2930 25.4973 25.6348 25.6914 25.8271 26.0271 26.1118 26.2499 26.3754 26.5155 26.5944 26.8624 26.9214 27.2046 27.2711 27.3579 27.5293 27.7274 27.7570 27.9371 28.1427 28.2784 28.3529 28.4639 28.4965 28.6374 28.7292 28.7834 28.9633 29.2108 29.3391 29.4731 29.5478 29.6863 29.7828 29.8417 30.0184 30.1999 30.2835 30.3928 30.5131 30.5549 30.6768 30.7350 30.8848 31.0029 31.1314 31.1873 31.3840 31.5386 31.6520 31.8329 31.9323 32.1252 32.3473 32.4399 32.5520 32.5793 32.6461 32.9142 33.0462 33.1295 33.2035 33.3906 33.4791 33.6354 33.7589 33.7714 33.9562 34.1085 34.2188 34.3242 34.3965 34.4856 34.6492 34.7042 34.8869 34.9859 35.2328 35.3633 35.5071 35.5659 35.6587 35.8373 35.9422 36.1192 36.3167 36.3714 36.5081 36.6578 36.7560 36.8865 36.8992 37.0357 37.1650 37.3335 37.3992 37.4997 37.6097 37.8243 37.8953 37.9805 38.1235 38.1786 38.2778 38.3618 38.5851 38.6294 38.6598 38.7780 38.8425 38.9042 39.0749 39.1751 39.2076 39.3462 39.5148 39.5581 39.7778 39.9738 40.0316 40.2361 40.3725 40.6264 40.6388 40.7456 40.8377 40.9101 41.0983 41.2951 41.3607 41.4978 41.6029 41.6444 41.8495 41.8826 41.9687 42.2616 42.3924 42.4776 42.6483 42.6986 42.9047 42.9958 43.1554 43.3611 43.3953 43.5546 43.6535 43.7727 43.8310 43.9493 43.9961 44.1435 44.2960 44.4900 44.5365 44.6909 44.8118 45.0098 45.0777 45.3110 45.4946 45.5452 45.5919 45.7463 45.8460 45.9211 46.1005 46.2281 46.4758 46.5908 46.6880 46.8750 47.0080 47.0959 47.1585 47.5138 47.6590 47.7651 47.8753 47.9409 48.1820 48.4087 48.5659 48.6428 48.7933 49.0239 49.1159 49.2211 49.5294 49.5778 49.7457 49.8986 50.0156 50.2177 50.4291 50.4911 50.6306 50.7751 51.2566 51.3957 51.4460 51.5562 51.8216 51.9208 52.3010 52.4065 52.4674 52.7680 52.9439 53.1001 53.4831 53.6021 53.6766 53.8855 54.0598 54.1238 54.4362 54.6789 54.7892 54.9574 55.2425 55.5209 55.6464 55.8131 55.9554 56.0412 56.3145 56.4156 56.6937 56.8306 57.2948 57.3846 57.5936 57.7286 57.9547 58.1005 58.2420 58.7306 58.9064 59.1182 59.1699 59.5085 59.6308 59.8799 60.1799 60.2754 60.6155 60.9081 60.9600 61.1274 61.5332 61.6432 61.7326 61.9102 62.1872 62.6455 63.1107 63.2169 63.3414 63.4922 63.6208 63.6975 64.1926 64.2494 64.4813 64.6601 64.9604 65.0801 65.4682 65.5581 65.6087 65.7678 65.7951 66.0105 66.1099 66.4025 66.5824 66.6983 66.8429 67.0576 67.1670 67.2885 67.5170 67.7774 67.8684 68.1326 68.3716 68.5784 68.7418 69.1337 69.2851 69.5311 69.8946 70.0190 70.1535 70.7169 70.9236 71.1071 71.4977 71.6226 72.0634 72.3511 72.8174 72.9747 73.2026 73.3793 73.4069 73.4652 73.5957 73.7802 73.9725 74.2102 74.2772 74.4475 74.8516 74.9769 75.0947 75.2551 75.3256 75.5071 75.6027 76.0039 76.1618 76.3900 76.5188 76.6124 76.7883 76.8895 77.2298 77.2575 77.3914 77.5309 77.7772 77.9610 78.0640 78.1989 78.4008 78.4554 78.4903 78.6289 78.7863 78.9275 79.1108 79.1350 79.3158 79.3745 79.4411 79.5310 79.7095 79.8255 79.9295 80.0549 80.2310 80.4197 80.5819 80.6245 80.7122 80.9150 80.9910 81.1342 81.2098 81.3591 81.4581 81.7282 81.7847 81.8959 82.1928 82.3267 82.3712 82.5275 82.6515 82.7973 82.8991 83.0128 83.0918 83.3933 83.5519 83.6282 83.6743 83.7258 83.8075 83.9646 84.2022 84.2676 84.2959 84.4900 84.5908 84.7724 84.8458 84.9879 85.1991 85.3180 85.4068 85.4231 85.6375 85.7084 85.7692 85.8398 86.0193 86.1263 86.3283 86.4017 86.4717 86.6285 86.7389 86.7780 86.8304 86.8861 86.9995 87.0854 87.1504 87.2263 87.4840 87.6169 87.8682 88.0576 88.0774 88.1562 88.2147 88.3078 88.3975 88.6541 88.7361 88.9275 89.0203 89.1599 89.1909 89.3716 89.4716 89.5360 89.6607 89.6806 89.9496 90.0030 90.0874 90.1647 90.2326 90.3696 90.5843 90.6765 90.8716 90.9425 91.0267 91.0940 91.1950 91.3511 91.6812 91.8009 91.8292 91.9394 92.0901 92.1801 92.3965 92.4726 92.6725 92.7247 92.8379 92.9235 93.0382 93.0804 93.2013 93.3917 93.5597 93.5940 93.6848 93.7275 93.9565 94.0332 94.1660 94.2176 94.3816 94.4872 94.6029 94.6602 94.8098 94.8620 95.0058 95.1678 95.2844 95.5305 95.5736 95.7391 95.7760 95.9602 96.0074 96.1288 96.1607 96.3308 96.3829 96.6056 96.6915 96.8477 96.9102 96.9911 97.1417 97.4093 97.4489 97.5697 97.6517 97.7804 97.8571 97.9697 98.0548 98.1778 98.2234 98.3887 98.6440 98.7227 98.8869 99.0083 99.2287 99.3485 99.5093 99.6010 99.7561 99.8314 99.9428 100.1542 100.1979 100.4156 100.5089 100.6634 100.9612 100.9891 101.2283 101.3971 101.6865 101.8055 102.0725 102.1790 102.4987 102.5517 102.6036 102.8978 103.0448 103.1834 103.2310 103.3597 103.4598 103.6461 103.9824 104.0058 104.2792 104.3832 104.5484 104.8390 104.9487 105.0559 105.2100 105.3085 105.4094 105.4716 105.6468 105.7372 105.8194 106.0250 106.1315 106.2239 106.4708 106.5472 106.6255 106.7468 106.8284 107.0142 107.1456 107.1730 107.3402 107.3773 107.5468 107.7042 107.7820 108.1774 108.3790 108.5812 108.7951 108.8341 109.0638 109.1657 109.4405 109.6141 109.8380 109.9408 110.0314 110.1141 110.2964 110.4958 110.5650 110.5783 110.6629 110.7878 111.0165 111.1283 111.2557 111.3811 111.4413 111.5928 111.6610 111.8341 112.1319 112.2319 112.3388 112.5007 112.5580 112.8850 112.9315 113.1634 113.3127 113.4184 113.6241 113.7067 114.0122 114.0461 114.2470 114.3641 114.4415 114.5177 114.7825 114.8093 115.0448 115.1176 115.2393 115.3696 115.5668 115.6101 115.8302 115.8777 116.0927 116.2559 116.3452 116.4077 116.6249 116.7824 117.0400 117.1353 117.2490 117.3369 117.5182 117.5245 117.8260 117.9370 118.0118 118.1047 118.2351 118.4080 118.4970 118.5996 118.7472 118.8144 118.8951 118.9462 119.0696 119.1466 119.3586 119.5388 119.6434 119.7288 119.8254 119.9800 120.2151 120.2776 120.3594 120.4548 120.5351 120.8119 120.9254 121.0063 121.1265 121.1713 121.4099 121.5236 121.6272 121.8500 122.1578 122.5060 122.5615 122.7577 122.8935 123.1894 123.3267 123.5938 123.9047 124.0575 124.2347 124.4793 124.5368 125.0407 125.1625 125.6396 125.7711 125.8003 126.3352 126.4135 126.6842 126.8183 127.0132 127.0952 127.4160 127.5872 127.8945 128.0314 128.4361 128.5256 128.5736 128.7757 129.0160 129.4040 129.5054 129.6412 129.7487 129.9033 129.9736 130.1859 130.3745 130.5339 130.6029 130.7037 130.9525 131.0185 131.0520 131.3755 131.5229 131.7014 131.7465 131.9832 132.1536 132.4466 132.5419 132.7322 132.8522 132.9827 133.2100 133.4316 133.5311 133.6549 134.1818 134.4927 134.6735 134.8167 134.9279 135.2108 135.2225 135.5151 135.7370 136.1830 136.3818 136.7856 137.0734 137.1727 137.7583 137.8514 138.1272 138.2875 138.4193 138.5994 138.7651 138.9825 139.3755 139.6122 139.7818 140.1233 140.3134 140.7322 141.1196 141.2270 141.4298 141.5221 141.8082 141.9037 142.6186 142.7700 142.9323 143.2048 143.5109 143.9094 144.0850 144.4616 144.4833 144.5932 144.7274 144.8456 144.9330 145.3654 145.3869 145.5227 145.5716 145.7465 145.8469 145.9927 146.0474 146.4654 146.5937 146.8371 147.2562 147.4621 147.5663 147.9748 148.0520 148.3941 148.6197 148.8939 149.0836 149.2415 149.2946 149.7091 149.8345 150.1171 150.1520 150.5200 150.6858 150.8362 150.9253 151.0998 151.2833 151.5387 151.7298 151.9021 151.9984 152.3429 152.4921 152.7911 153.4371 153.5739 154.0001 154.1177 154.5342 154.7054 155.0691 155.2337 155.3986 155.4808 156.0471 156.4239 156.5319 156.8522 157.0883 157.6318 157.7226 157.8387 158.1363 158.4196 158.6211 159.0742 159.1295 159.6444 159.8347 159.9721 160.2570 160.4423 160.8059 161.5723 161.8519 161.8892 162.2228 162.4841 162.9884 163.0430 163.3890 164.0450 164.1351 164.8066 166.0820 167.0720 167.3063 167.9662 169.4355 170.0170 170.6962 171.4883 171.7914 172.6153 172.9390 174.4546 174.6705 175.7216 176.1683 177.0099 177.3312 179.2254 181.9377 182.4267 184.6714 186.1792 187.8728 187.9836 188.2589 188.8654 190.0235 191.2420 191.5155 193.6843 193.8136 194.8495 195.9919 196.3278 196.7323 199.2911 200.9536 202.7229 206.6765 207.0658 207.7203 621.1013 624.7809 625.2162 626.2142 631.0493 632.3694 632.8005 633.3473 634.3509 634.6842 635.8548 636.2730 637.0482 637.2362 637.9380 642.0497 643.4731 644.0205 647.7678 648.4192 650.8094 652.0292 657.6760 658.4690 878.7983 1199.8313 1209.0204 1214.3078 1216.0201</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="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">-0.464963 -0.263499 -0.443634 -0.323406 -0.090355 -0.098065 0.099248 -0.123935 0.200991 0.205401 -0.257930 -0.263454 0.395017 -0.222131 -0.278072 0.364329 0.011140 -0.223574 -0.193037 -0.190326 0.307932 -0.105061 -0.254196 0.253028 -0.172794 -0.174139 -0.148656 -0.160744 -0.157145 0.101472 0.092238 0.066076 0.064781 0.100812 0.106708 0.095328 0.097702 0.089229 0.116357 0.101669 0.008162 0.091373 0.106750 0.096844 0.129976 0.079967 0.144665 0.158155 0.145512 0.146896 0.159877 0.156099 0.158972 0.156411</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">8.4650 8.2635 8.4436 8.3234 7.0904 6.0981 5.9008 6.1239 5.7990 5.7946 6.2579 6.2635 5.6050 6.2221 6.2781 5.6357 5.9889 6.2236 6.1930 6.1903 5.6921 6.1051 6.2542 5.7470 6.1728 6.1741 6.1487 6.1607 6.1571 0.8985 0.9078 0.9339 0.9352 0.8992 0.8933 0.9047 0.9023 0.9108 0.8836 0.8983 0.9918 0.9086 0.8932 0.9032 0.8700 0.9200 0.8553 0.8418 0.8545 0.8531 0.8401 0.8439 0.8410 0.8436</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.4650 -0.2635 -0.4436 -0.3234 -0.0904 -0.0981 0.0992 -0.1239 0.2010 0.2054 -0.2579 -0.2635 0.3950 -0.2221 -0.2781 0.3643 0.0111 -0.2236 -0.1930 -0.1903 0.3079 -0.1051 -0.2542 0.2530 -0.1728 -0.1741 -0.1487 -0.1607 -0.1571 0.1015 0.0922 0.0661 0.0648 0.1008 0.1067 0.0953 0.0977 0.0892 0.1164 0.1017 0.0082 0.0914 0.1068 0.0968 0.1300 0.0800 0.1447 0.1582 0.1455 0.1469 0.1599 0.1561 0.1590 0.1564</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">1.9350 2.1455 2.0655 2.1021 3.0857 3.8499 3.8059 3.9081 3.8066 3.7896 3.9173 3.9038 4.1284 3.9431 3.9678 3.7961 3.7148 3.9919 3.9095 3.9401 3.7496 3.9092 3.9959 3.7037 3.9494 3.8591 3.8703 3.8343 3.8409 1.0205 1.0289 0.9923 1.0032 1.0019 1.0016 1.0021 1.0015 1.0054 1.0090 1.0198 1.0149 1.0069 1.0023 1.0030 1.0266 1.0388 1.0007 0.9892 1.0093 1.0032 0.9945 0.9909 0.9931 0.9919</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">1.9350 2.1455 2.0655 2.1021 3.0857 3.8499 3.8059 3.9081 3.8066 3.7896 3.9173 3.9038 4.1284 3.9431 3.9678 3.7961 3.7148 3.9919 3.9095 3.9401 3.7496 3.9092 3.9959 3.7037 3.9494 3.8591 3.8703 3.8343 3.8409 1.0205 1.0289 0.9923 1.0032 1.0019 1.0016 1.0021 1.0015 1.0054 1.0090 1.0198 1.0149 1.0069 1.0023 1.0030 1.0266 1.0388 1.0007 0.9892 1.0093 1.0032 0.9945 0.9909 0.9931 0.9919</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="57">0.8926 0.8817 1.1271 0.9216 1.8941 1.0182 0.8813 3.0220 0.9550 0.8806 0.9167 1.0015 0.9273 0.9378 0.9333 1.0339 1.0132 1.0095 0.9775 0.9556 0.9474 0.9845 0.9946 0.9951 0.9952 0.9922 0.9849 0.9922 0.9981 0.9876 0.9865 0.9883 0.9935 0.9009 0.9234 0.9833 1.3396 1.3851 1.3880 0.9701 1.4098 0.9814 1.3276 1.4673 0.9831 0.9852 1.4085 1.3411 1.3995 0.9886 1.3680 0.9855 1.3934 0.9878 1.3776 0.9896 0.9934</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.036025793</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1285.362090974330</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-9.13568 9.54624 0.41057 15.14815 -14.72834 0.41981 3.89697 -1.67549 2.22148</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.29778</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.84049</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
