<?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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 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="49">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 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="0.550638"
                        y3="1.586888"
                        z3="0.693505"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.742365"
                        y3="2.545261"
                        z3="-1.310728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.166023"
                        y3="-2.604176"
                        z3="-0.741055"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.63508"
                        y3="1.703684"
                        z3="3.163177"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.552805"
                        y3="1.183139"
                        z3="-1.44181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.837487"
                        y3="2.419117"
                        z3="-0.651227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.656152"
                        y3="1.530035"
                        z3="-0.255516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.03995"
                        y3="1.269165"
                        z3="-2.861314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.418957"
                        y3="-0.04451"
                        z3="-1.257419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.990969"
                        y3="2.441497"
                        z3="0.327504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.603739"
                        y3="3.790577"
                        z3="-1.240922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.259545"
                        y3="1.954294"
                        z3="-0.396896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.832291"
                        y3="1.907098"
                        z3="0.684282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.639882"
                        y3="0.976949"
                        z3="-0.190832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.261321"
                        y3="1.790294"
                        z3="2.080462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.509551"
                        y3="-0.397074"
                        z3="-0.025465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.498279"
                        y3="1.498068"
                        z3="-1.147282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.265722"
                        y3="-1.247286"
                        z3="-0.819397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.239514"
                        y3="0.63402"
                        z3="-1.940996"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.132254"
                        y3="-0.736756"
                        z3="-1.778952"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.952898"
                        y3="-3.218285"
                        z3="0.464703"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.65835"
                        y3="-2.861431"
                        z3="1.607684"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.043513"
                        y3="-4.265195"
                        z3="0.489939"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.436894"
                        y3="-3.562087"
                        z3="2.784119"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.841587"
                        y3="-4.965077"
                        z3="1.671095"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.53071"
                        y3="-4.613613"
                        z3="2.823318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.828251"
                        y3="0.930514"
                        z3="0.631605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.886669"
                        y3="1.220577"
                        z3="-3.54963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.391939"
                        y3="0.419863"
                        z3="-3.086675"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.486872"
                        y3="2.172966"
                        z3="-3.095079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.685821"
                        y3="-0.238015"
                        z3="-0.220168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.897819"
                        y3="-0.9304"
                        z3="-1.625955"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.34582"
                        y3="0.051187"
                        z3="-1.827472"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.123269"
                        y3="1.505397"
                        z3="0.86658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.927061"
                        y3="2.660408"
                        z3="-0.191297"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.839285"
                        y3="3.22429"
                        z3="1.073347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.505062"
                        y3="4.120695"
                        z3="-1.762033"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.780435"
                        y3="3.851345"
                        z3="-1.945802"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.405958"
                        y3="4.513632"
                        z3="-0.446968"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.997789"
                        y3="2.945946"
                        z3="0.380691"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.827238"
                        y3="-0.797584"
                        z3="0.715637"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.587301"
                        y3="2.569421"
                        z3="-1.274746"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.909611"
                        y3="1.031454"
                        z3="-2.691731"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.712905"
                        y3="-1.41301"
                        z3="-2.393666"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.377068"
                        y3="-2.051412"
                        z3="1.587024"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.504945"
                        y3="-4.533892"
                        z3="-0.410284"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.984646"
                        y3="-3.28368"
                        z3="3.675204"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.135085"
                        y3="-5.784942"
                        z3="1.688409"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.366552"
                        y3="-5.156758"
                        z3="3.744596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5506,1.5869,.6935;.7424,2.5453,-1.3107;-2.166,-2.6042,-.7411;-1.6351,1.7037,3.1632;3.5528,1.1831,-1.4418;3.8375,2.4191,-.6512;2.6562,1.53,-.2555;3.04,1.2692,-2.8613;4.419,-.0445,-1.2574;4.991,2.4415,.3275;3.6037,3.7906,-1.2409;1.2595,1.9543,-.3969;-.8323,1.9071,.6843;-1.6399,.9769,-.1908;-1.2613,1.7903,2.0805;-1.5096,-.3971,-.0255;-2.4983,1.4981,-1.1473;-2.2657,-1.2473,-.8194;-3.2395,.634,-1.941;-3.1323,-.7368,-1.779;-1.9529,-3.2183,.4647;-2.6583,-2.8614,1.6077;-1.0435,-4.2652,.4899;-2.4369,-3.5621,2.7841;-.8416,-4.9651,1.6711;-1.5307,-4.6136,2.8233;2.8283,.9305,.6316;3.8867,1.2206,-3.5496;2.3919,.4199,-3.0867;2.4869,2.173,-3.0951;4.6858,-.238,-.2202;3.8978,-.9304,-1.626;5.3458,.0512,-1.8275;5.1233,1.5054,.8666;5.9271,2.6604,-.1913;4.8393,3.2243,1.0733;4.5051,4.1207,-1.762;2.7804,3.8513,-1.9458;3.406,4.5136,-.447;-.9978,2.9459,.3807;-.8272,-.7976,.7156;-2.5873,2.5694,-1.2747;-3.9096,1.0315,-2.6917;-3.7129,-1.413,-2.3937;-3.3771,-2.0514,1.587;-.5049,-4.5339,-.4103;-2.9846,-3.2837,3.6752;-.1351,-5.7849,1.6884;-1.3666,-5.1568,3.7446;</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">1527</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2242.4451762604 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">7.125e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.287 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">0.243 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.535 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="0.55063827"
                                 y3="1.58688772"
                                 z3="0.69350499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.74236523"
                                 y3="2.54526127"
                                 z3="-1.31072758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.16602339"
                                 y3="-2.6041762"
                                 z3="-0.74105535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.63508035"
                                 y3="1.7036839"
                                 z3="3.16317743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.55280478"
                                 y3="1.1831389"
                                 z3="-1.44180991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.8374873"
                                 y3="2.41911744"
                                 z3="-0.65122656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.65615176"
                                 y3="1.53003541"
                                 z3="-0.2555162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.03995038"
                                 y3="1.26916543"
                                 z3="-2.86131446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.41895653"
                                 y3="-0.04451044"
                                 z3="-1.25741869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.9909686"
                                 y3="2.44149681"
                                 z3="0.32750402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.60373924"
                                 y3="3.79057678"
                                 z3="-1.24092159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.25954525"
                                 y3="1.95429392"
                                 z3="-0.39689553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.83229075"
                                 y3="1.9070975"
                                 z3="0.68428152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.63988195"
                                 y3="0.97694861"
                                 z3="-0.19083232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.26132105"
                                 y3="1.79029373"
                                 z3="2.08046179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.50955124"
                                 y3="-0.3970736"
                                 z3="-0.02546462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.49827943"
                                 y3="1.49806787"
                                 z3="-1.14728165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.26572189"
                                 y3="-1.24728586"
                                 z3="-0.81939696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.23951404"
                                 y3="0.63401965"
                                 z3="-1.94099644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.13225378"
                                 y3="-0.73675613"
                                 z3="-1.77895197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.95289834"
                                 y3="-3.21828475"
                                 z3="0.4647025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.65835037"
                                 y3="-2.8614309"
                                 z3="1.60768365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.04351281"
                                 y3="-4.26519485"
                                 z3="0.48993878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.43689363"
                                 y3="-3.56208673"
                                 z3="2.78411908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.84158718"
                                 y3="-4.96507669"
                                 z3="1.67109474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.53070955"
                                 y3="-4.61361286"
                                 z3="2.82331795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.82825072"
                                 y3="0.9305143"
                                 z3="0.63160499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.88666933"
                                 y3="1.22057651"
                                 z3="-3.54962961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.39193913"
                                 y3="0.41986263"
                                 z3="-3.08667482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.48687239"
                                 y3="2.17296561"
                                 z3="-3.09507857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.68582085"
                                 y3="-0.2380147"
                                 z3="-0.22016837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.89781886"
                                 y3="-0.93039989"
                                 z3="-1.62595515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.34581993"
                                 y3="0.05118728"
                                 z3="-1.82747219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.12326906"
                                 y3="1.5053966"
                                 z3="0.86657958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.92706118"
                                 y3="2.66040774"
                                 z3="-0.19129675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.839285"
                                 y3="3.22428962"
                                 z3="1.07334727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.50506203"
                                 y3="4.12069473"
                                 z3="-1.76203257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.78043467"
                                 y3="3.85134494"
                                 z3="-1.9458019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.40595813"
                                 y3="4.51363212"
                                 z3="-0.44696789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.99778873"
                                 y3="2.9459462"
                                 z3="0.38069109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.82723821"
                                 y3="-0.79758442"
                                 z3="0.71563651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.58730144"
                                 y3="2.56942131"
                                 z3="-1.27474597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.90961112"
                                 y3="1.03145431"
                                 z3="-2.69173149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.71290472"
                                 y3="-1.41301035"
                                 z3="-2.39366558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.37706765"
                                 y3="-2.05141191"
                                 z3="1.58702417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.50494499"
                                 y3="-4.53389175"
                                 z3="-0.41028409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.98464649"
                                 y3="-3.28368001"
                                 z3="3.67520365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.13508455"
                                 y3="-5.78494175"
                                 z3="1.68840934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.36655244"
                                 y3="-5.15675754"
                                 z3="3.74459575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5506,1.5869,.6935;.7424,2.5453,-1.3107;-2.166,-2.6042,-.7411;-1.6351,1.7037,3.1632;3.5528,1.1831,-1.4418;3.8375,2.4191,-.6512;2.6562,1.53,-.2555;3.04,1.2692,-2.8613;4.419,-.0445,-1.2574;4.991,2.4415,.3275;3.6037,3.7906,-1.2409;1.2595,1.9543,-.3969;-.8323,1.9071,.6843;-1.6399,.9769,-.1908;-1.2613,1.7903,2.0805;-1.5096,-.3971,-.0255;-2.4983,1.4981,-1.1473;-2.2657,-1.2473,-.8194;-3.2395,.634,-1.941;-3.1323,-.7368,-1.779;-1.9529,-3.2183,.4647;-2.6584,-2.8614,1.6077;-1.0435,-4.2652,.4899;-2.4369,-3.5621,2.7841;-.8416,-4.9651,1.6711;-1.5307,-4.6136,2.8233;2.8283,.9305,.6316;3.8867,1.2206,-3.5496;2.3919,.4199,-3.0867;2.4869,2.173,-3.0951;4.6858,-.238,-.2202;3.8978,-.9304,-1.626;5.3458,.0512,-1.8275;5.1233,1.5054,.8666;5.9271,2.6604,-.1913;4.8393,3.2243,1.0733;4.5051,4.1207,-1.762;2.7804,3.8513,-1.9458;3.406,4.5136,-.447;-.9978,2.9459,.3807;-.8272,-.7976,.7156;-2.5873,2.5694,-1.2747;-3.9096,1.0315,-2.6917;-3.7129,-1.413,-2.3937;-3.3771,-2.0514,1.587;-.5049,-4.5339,-.4103;-2.9846,-3.2837,3.6752;-.1351,-5.7849,1.6884;-1.3666,-5.1568,3.7446;</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="0.550638"
                        y3="1.586888"
                        z3="0.693505"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.742365"
                        y3="2.545261"
                        z3="-1.310728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.166023"
                        y3="-2.604176"
                        z3="-0.741055"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.63508"
                        y3="1.703684"
                        z3="3.163177"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.552805"
                        y3="1.183139"
                        z3="-1.44181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.837487"
                        y3="2.419117"
                        z3="-0.651227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.656152"
                        y3="1.530035"
                        z3="-0.255516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.03995"
                        y3="1.269165"
                        z3="-2.861314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.418957"
                        y3="-0.04451"
                        z3="-1.257419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.990969"
                        y3="2.441497"
                        z3="0.327504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.603739"
                        y3="3.790577"
                        z3="-1.240922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.259545"
                        y3="1.954294"
                        z3="-0.396896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.832291"
                        y3="1.907098"
                        z3="0.684282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.639882"
                        y3="0.976949"
                        z3="-0.190832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.261321"
                        y3="1.790294"
                        z3="2.080462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.509551"
                        y3="-0.397074"
                        z3="-0.025465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.498279"
                        y3="1.498068"
                        z3="-1.147282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.265722"
                        y3="-1.247286"
                        z3="-0.819397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.239514"
                        y3="0.63402"
                        z3="-1.940996"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.132254"
                        y3="-0.736756"
                        z3="-1.778952"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.952898"
                        y3="-3.218285"
                        z3="0.464703"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.65835"
                        y3="-2.861431"
                        z3="1.607684"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.043513"
                        y3="-4.265195"
                        z3="0.489939"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.436894"
                        y3="-3.562087"
                        z3="2.784119"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.841587"
                        y3="-4.965077"
                        z3="1.671095"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.53071"
                        y3="-4.613613"
                        z3="2.823318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.828251"
                        y3="0.930514"
                        z3="0.631605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.886669"
                        y3="1.220577"
                        z3="-3.54963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.391939"
                        y3="0.419863"
                        z3="-3.086675"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.486872"
                        y3="2.172966"
                        z3="-3.095079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.685821"
                        y3="-0.238015"
                        z3="-0.220168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.897819"
                        y3="-0.9304"
                        z3="-1.625955"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.34582"
                        y3="0.051187"
                        z3="-1.827472"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.123269"
                        y3="1.505397"
                        z3="0.86658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.927061"
                        y3="2.660408"
                        z3="-0.191297"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.839285"
                        y3="3.22429"
                        z3="1.073347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.505062"
                        y3="4.120695"
                        z3="-1.762033"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.780435"
                        y3="3.851345"
                        z3="-1.945802"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.405958"
                        y3="4.513632"
                        z3="-0.446968"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.997789"
                        y3="2.945946"
                        z3="0.380691"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.827238"
                        y3="-0.797584"
                        z3="0.715637"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.587301"
                        y3="2.569421"
                        z3="-1.274746"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.909611"
                        y3="1.031454"
                        z3="-2.691731"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.712905"
                        y3="-1.41301"
                        z3="-2.393666"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.377068"
                        y3="-2.051412"
                        z3="1.587024"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.504945"
                        y3="-4.533892"
                        z3="-0.410284"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.984646"
                        y3="-3.28368"
                        z3="3.675204"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.135085"
                        y3="-5.784942"
                        z3="1.688409"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.366552"
                        y3="-5.156758"
                        z3="3.744596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5506,1.5869,.6935;.7424,2.5453,-1.3107;-2.166,-2.6042,-.7411;-1.6351,1.7037,3.1632;3.5528,1.1831,-1.4418;3.8375,2.4191,-.6512;2.6562,1.53,-.2555;3.04,1.2692,-2.8613;4.419,-.0445,-1.2574;4.991,2.4415,.3275;3.6037,3.7906,-1.2409;1.2595,1.9543,-.3969;-.8323,1.9071,.6843;-1.6399,.9769,-.1908;-1.2613,1.7903,2.0805;-1.5096,-.3971,-.0255;-2.4983,1.4981,-1.1473;-2.2657,-1.2473,-.8194;-3.2395,.634,-1.941;-3.1323,-.7368,-1.779;-1.9529,-3.2183,.4647;-2.6583,-2.8614,1.6077;-1.0435,-4.2652,.4899;-2.4369,-3.5621,2.7841;-.8416,-4.9651,1.6711;-1.5307,-4.6136,2.8233;2.8283,.9305,.6316;3.8867,1.2206,-3.5496;2.3919,.4199,-3.0867;2.4869,2.173,-3.0951;4.6858,-.238,-.2202;3.8978,-.9304,-1.626;5.3458,.0512,-1.8275;5.1233,1.5054,.8666;5.9271,2.6604,-.1913;4.8393,3.2243,1.0733;4.5051,4.1207,-1.762;2.7804,3.8513,-1.9458;3.406,4.5136,-.447;-.9978,2.9459,.3807;-.8272,-.7976,.7156;-2.5873,2.5694,-1.2747;-3.9096,1.0315,-2.6917;-3.7129,-1.413,-2.3937;-3.3771,-2.0514,1.587;-.5049,-4.5339,-.4103;-2.9846,-3.2837,3.6752;-.1351,-5.7849,1.6884;-1.3666,-5.1568,3.7446;</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">2911</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2490.6544</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1433.9226</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.69665804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2242.44517626</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3375.14183430</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5994.07530823</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2618.93347393</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02787900</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.36679042</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.67013239</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00445744</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000060458244</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000060458244</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000120916488</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.660852530604</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">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</array>
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                            dictRef="cc:energy"
                            size="1128"
                            units="nonsi:electronvolt">-525.0710 -524.6434 -523.2235 -392.8910 -283.5433 -282.7691 -281.7129 -281.5389 -281.2309 -280.5114 -280.2809 -280.2495 -280.0006 -279.9651 -279.9450 -279.8777 -279.8729 -279.8266 -279.8205 -279.7794 -279.7365 -279.6461 -279.1780 -279.1735 -279.1393 -279.1170 -33.9923 -33.0102 -31.3902 -28.4257 -27.4179 -27.1707 -26.6640 -25.3474 -24.1542 -23.6943 -23.6909 -23.6112 -23.0799 -22.5500 -22.1474 -21.3183 -20.8069 -20.5425 -19.9569 -19.6568 -19.0527 -18.4916 -18.0745 -17.5110 -16.8845 -16.8729 -16.7647 -16.2783 -16.0763 -16.0345 -15.8404 -15.5343 -15.5135 -14.9282 -14.8655 -14.7823 -14.6232 -14.2991 -14.0769 -14.0284 -13.8384 -13.7124 -13.4444 -13.2810 -13.2125 -13.1692 -12.9781 -12.8978 -12.8586 -12.7575 -12.7140 -12.5394 -12.4615 -12.4426 -12.3361 -12.2353 -12.0073 -11.7120 -11.3805 -11.2870 -10.5348 -9.9683 -9.8077 -9.6691 -9.4405 -9.3954 -8.5098 0.9542 1.4312 1.6871 1.9214 2.0538 2.5794 3.0157 3.1420 3.4833 3.9457 4.0359 4.1175 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17.5197 17.6577 17.7987 17.8732 18.0573 18.0801 18.5398 18.6937 18.8560 19.0208 19.3346 19.6231 19.6989 19.8284 19.8719 19.9783 20.1751 20.2445 20.3244 20.4248 20.6658 20.7018 20.7711 20.9273 21.0577 21.1767 21.2453 21.4787 21.6018 21.7178 21.8811 21.9864 22.1427 22.3725 22.4777 22.6112 22.8068 23.0093 23.0740 23.1621 23.3379 23.4373 23.6594 23.7576 23.8661 24.0519 24.2676 24.3305 24.5186 24.6786 24.7618 24.8247 24.9605 25.0188 25.3533 25.3878 25.4674 25.7344 25.9133 25.9582 26.2264 26.3332 26.6197 26.6961 26.8946 26.9704 27.0706 27.2850 27.4280 27.5752 27.8044 27.8425 27.9458 28.1795 28.2813 28.3304 28.5038 28.6721 28.8519 29.0424 29.1677 29.2160 29.3479 29.4727 29.4856 29.6026 29.8637 30.0417 30.0628 30.2112 30.3516 30.4155 30.6005 30.6067 30.9156 31.1071 31.1834 31.3091 31.4506 31.5214 31.9083 32.1478 32.2404 32.2919 32.3707 32.5225 32.6614 32.6894 32.7841 32.9871 33.0762 33.4584 33.5593 33.6561 33.6904 33.8911 34.0816 34.2174 34.3054 34.4104 34.5570 34.7546 34.7775 35.0009 35.0804 35.2427 35.4404 35.6185 35.6912 35.7991 35.8439 36.0056 36.2589 36.3731 36.4592 36.5844 36.8624 36.9092 37.0425 37.2341 37.3870 37.4473 37.6643 37.8165 37.8850 37.9277 38.0843 38.2150 38.3153 38.3999 38.4122 38.4987 38.5307 38.6868 38.8431 38.9434 39.0968 39.2180 39.3562 39.4865 39.5271 39.5727 39.8755 39.9506 40.0517 40.3846 40.5307 40.6818 40.7065 40.9275 40.9926 41.2144 41.4050 41.4767 41.6858 41.9399 42.1601 42.2025 42.2890 42.4137 42.5845 42.6560 42.6868 42.9836 43.1013 43.3716 43.3886 43.4914 43.6721 43.7721 43.9457 44.1632 44.2688 44.3677 44.4397 44.5981 44.6456 44.7157 45.0139 45.0243 45.1028 45.3277 45.5630 45.5911 45.7632 45.7908 45.9418 46.0832 46.1123 46.2214 46.2919 46.5469 46.6303 46.7528 46.8912 47.0210 47.1309 47.2505 47.4018 47.5556 47.7877 48.1813 48.2284 48.4480 48.5449 48.7010 48.8099 48.9684 49.1542 49.3420 49.5584 49.8085 49.9991 50.0848 50.1981 50.5106 50.6234 50.8480 51.0940 51.5813 51.6597 52.0770 52.2158 52.4929 52.8244 53.0151 53.1756 53.3608 53.4673 53.6711 53.7226 53.8518 54.3927 54.4629 54.8966 55.0621 55.2776 55.6916 55.9569 56.1942 56.2320 56.3759 56.7652 56.8635 57.0269 57.0938 57.3154 57.5984 57.9738 58.1862 58.3250 58.5931 58.8047 59.2415 59.3596 59.6372 60.0077 60.3013 60.5215 60.6289 61.0432 61.1323 61.7913 61.8642 62.4662 62.7088 63.0972 63.2462 63.6200 63.7563 63.9566 64.2303 64.3626 64.4649 64.5047 65.0894 65.1399 65.3341 65.5171 65.5698 65.6217 65.8203 65.9863 66.0768 66.4938 66.7310 67.1543 67.3889 67.4830 67.6624 67.8762 68.1738 68.2925 68.5367 68.9864 69.0819 69.2515 69.6195 69.8530 70.1550 70.6619 71.2395 71.5554 71.8249 72.0260 72.0841 72.3090 72.3669 72.4409 72.8156 72.9048 73.1083 73.3978 73.6704 73.8763 74.2188 74.2548 74.4793 74.7465 74.9035 74.9501 75.4166 75.4651 75.8341 75.8527 75.9476 76.1774 76.4425 76.5321 76.5481 76.6272 76.9403 77.0256 77.3486 77.4824 77.6369 77.7616 77.8420 78.0308 78.1555 78.3574 78.3731 78.5902 78.6938 78.8743 79.0384 79.0473 79.3536 79.4015 79.4543 79.6715 79.7405 79.8512 79.9496 80.0267 80.1647 80.3454 80.5311 80.7303 80.8615 81.1270 81.2620 81.3656 81.5975 81.6338 81.8013 81.9761 82.0499 82.1126 82.4345 82.4959 82.5797 82.7089 83.0108 83.0833 83.2764 83.3862 83.4639 83.7229 83.7470 84.0278 84.1727 84.3524 84.4229 84.5644 84.6446 84.7501 84.8205 84.9036 85.0511 85.2826 85.2871 85.4602 85.5492 85.6038 85.6767 85.8666 85.9776 86.1946 86.3034 86.3287 86.4479 86.6863 86.7257 86.8962 86.9512 87.1412 87.3671 87.4734 87.6474 87.7764 87.8218 87.9579 88.1442 88.2804 88.4250 88.4643 88.7212 88.8060 88.9266 88.9694 89.0824 89.1737 89.3765 89.4550 89.5873 89.6966 89.8043 89.8690 90.0158 90.1832 90.5181 90.6826 90.7881 90.9300 91.0857 91.0900 91.2788 91.6023 91.7205 91.8311 92.0058 92.1570 92.3330 92.3766 92.5168 92.5955 92.6160 92.6936 92.7360 92.8579 92.9323 93.2182 93.4024 93.4339 93.5132 93.6257 93.6887 93.7721 93.9382 94.1458 94.1663 94.3459 94.4676 94.5061 94.8042 94.9245 95.0074 95.1768 95.4228 95.5975 95.6833 95.7336 95.8173 95.9358 96.1833 96.3220 96.4918 96.6248 96.7345 96.9083 97.0382 97.1312 97.2712 97.3880 97.4488 97.7123 97.8058 97.9761 98.0215 98.1551 98.3448 98.3721 98.5298 98.7298 98.8512 98.8858 99.0032 99.1356 99.3948 99.4609 99.5961 99.6474 99.8274 99.8978 100.2788 100.2925 100.5059 100.6989 100.7432 100.9146 101.2774 101.5158 101.9813 102.0935 102.1894 102.4273 102.4873 102.5999 102.6947 103.0939 103.1102 103.4164 103.6154 104.0140 104.2382 104.4204 104.5179 104.6316 104.7684 104.9558 105.1197 105.3717 105.4549 105.5129 105.5956 105.6483 105.7850 105.9556 106.1134 106.3101 106.3853 106.4485 106.5159 106.7792 106.8437 107.0903 107.1974 107.4248 107.5742 107.6215 107.6934 107.9077 108.2225 108.3592 108.4773 108.7533 108.8560 109.0596 109.1310 109.4470 109.5261 109.6027 109.9352 109.9804 110.1990 110.3270 110.3855 110.5710 110.6512 110.8661 111.0066 111.4257 111.4771 111.6530 111.7623 111.9282 112.1822 112.2288 112.4502 112.6986 113.0496 113.3912 113.5384 113.5760 113.7420 113.8583 114.0381 114.0977 114.1842 114.4209 114.5792 114.6844 114.8348 115.0077 115.0309 115.2779 115.4946 115.5348 115.6125 115.7771 115.9142 116.0561 116.2091 116.2963 116.4189 116.6329 116.7524 117.0159 117.0432 117.1939 117.2299 117.3592 117.4969 117.5715 117.7584 117.9882 118.0366 118.2015 118.3457 118.4200 118.5436 118.6175 118.9044 119.0114 119.0764 119.1620 119.2654 119.4581 119.7104 119.8557 120.1420 120.2004 120.2540 120.4654 120.6355 120.8720 120.9181 121.1450 121.2531 121.2742 121.3747 121.4792 121.8378 121.9372 122.2627 122.6255 122.6792 122.8182 122.8578 123.0086 123.4960 124.2815 124.4667 124.6062 124.7101 125.0180 125.3799 125.6101 126.1865 126.2336 126.4551 126.5517 126.8145 127.1025 127.2647 127.3854 127.5576 128.0677 128.1099 128.1236 128.5583 128.8187 129.2175 129.2905 129.3615 129.5389 129.6900 129.7693 130.0549 130.1266 130.2158 130.3304 130.4576 130.6872 130.7731 130.8903 131.1719 131.5158 131.6350 131.8439 132.0850 132.3723 132.6643 132.8690 132.9103 132.9677 133.1165 133.4263 133.6632 133.9958 134.0280 134.3401 134.4695 134.7794 135.1258 135.3795 135.4426 135.6102 135.9940 136.1640 136.7847 136.8539 136.9397 137.3629 137.7495 138.0819 138.1638 138.4925 138.6460 138.7002 139.2631 139.3055 139.6092 140.0967 140.3559 140.6655 141.2998 141.3643 141.7941 142.1156 142.4529 142.9887 143.1465 143.5743 143.7455 144.0566 144.2975 144.3274 144.3867 144.5641 144.6931 145.1613 145.2552 145.4000 145.6569 145.8693 145.9260 146.2729 146.2797 146.3219 146.7247 147.1553 147.4136 147.6751 147.8383 147.9094 148.0707 148.1811 148.4759 148.7078 148.9742 149.1592 149.4435 149.7697 150.1165 150.1867 150.2688 150.3951 150.8308 150.8346 151.1604 151.2678 152.1083 152.4874 152.5866 152.7877 153.0459 153.3028 153.6223 153.8450 154.3053 154.4089 154.9388 155.1817 155.5893 155.7254 155.9583 156.0840 156.1493 156.8505 156.9716 157.1704 157.2738 157.6255 158.0861 158.4609 159.0570 159.2340 159.7095 159.7933 160.0893 160.2311 160.4894 160.7843 161.3990 161.9593 162.5770 162.7121 163.0969 163.3587 163.5063 164.2615 165.6626 166.9400 168.1429 169.3906 169.9187 171.9723 172.4530 172.8767 173.1793 174.5918 176.4957 177.7568 178.6930 179.0780 180.7339 182.6476 185.2617 186.8053 186.9698 187.4070 189.2045 189.6499 192.1222 192.8155 193.5330 195.5754 196.9575 199.5073 202.0828 205.0333 206.4300 207.2533 618.2769 621.1309 626.1299 626.3725 630.7276 631.7558 632.4957 634.0551 634.3601 635.1658 636.3246 636.5556 636.8799 637.5994 641.3519 643.2781 646.4011 647.7086 649.6663 652.9198 657.2440 658.0138 876.5552 1200.9732 1213.2387 1214.9835</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 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="49">-0.295441 -0.451757 -0.328136 -0.090916 0.101449 0.094362 -0.109281 -0.300713 -0.283401 -0.279134 -0.300134 0.369528 0.424793 0.022345 -0.228169 -0.201399 -0.200967 0.239892 -0.115236 -0.230899 0.276723 -0.186870 -0.246448 -0.142639 -0.122370 -0.183555 0.086788 0.097570 0.100755 0.099123 0.091508 0.095464 0.098399 0.091251 0.098896 0.095334 0.099931 0.098568 0.099243 0.138770 0.146735 0.144873 0.158544 0.147984 0.155518 0.146728 0.160049 0.158027 0.158313</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 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="49">8.2954 8.4518 8.3281 7.0909 5.8986 5.9056 6.1093 6.3007 6.2834 6.2791 6.3001 5.6305 5.5752 5.9777 6.2282 6.2014 6.2010 5.7601 6.1152 6.2309 5.7233 6.1869 6.2464 6.1426 6.1224 6.1836 0.9132 0.9024 0.8992 0.9009 0.9085 0.9045 0.9016 0.9087 0.9011 0.9047 0.9001 0.9014 0.9008 0.8612 0.8533 0.8551 0.8415 0.8520 0.8445 0.8533 0.8400 0.8420 0.8417</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">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 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="49">-0.2954 -0.4518 -0.3281 -0.0909 0.1014 0.0944 -0.1093 -0.3007 -0.2834 -0.2791 -0.3001 0.3695 0.4248 0.0223 -0.2282 -0.2014 -0.2010 0.2399 -0.1152 -0.2309 0.2767 -0.1869 -0.2464 -0.1426 -0.1224 -0.1836 0.0868 0.0976 0.1008 0.0991 0.0915 0.0955 0.0984 0.0913 0.0989 0.0953 0.0999 0.0986 0.0992 0.1388 0.1467 0.1449 0.1585 0.1480 0.1555 0.1467 0.1600 0.1580 0.1583</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1201 2.0548 2.0807 3.1118 3.6933 3.7184 3.9088 3.9082 3.9093 3.9045 3.9108 4.1295 3.7263 3.5939 4.0766 3.9411 3.9683 3.7697 3.9060 4.0061 3.6987 3.9113 4.0113 3.8924 3.8847 3.9068 1.0319 0.9986 0.9993 1.0116 1.0056 1.0024 0.9987 1.0056 0.9994 1.0029 0.9982 1.0134 0.9997 1.0181 1.0156 1.0043 0.9896 1.0050 0.9977 1.0077 0.9900 0.9892 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1201 2.0548 2.0807 3.1118 3.6933 3.7184 3.9088 3.9082 3.9093 3.9045 3.9108 4.1295 3.7263 3.5939 4.0766 3.9411 3.9683 3.7697 3.9060 4.0061 3.6987 3.9113 4.0113 3.8924 3.8847 3.9068 1.0319 0.9986 0.9993 1.0116 1.0056 1.0024 0.9987 1.0056 0.9994 1.0029 0.9982 1.0134 0.9997 1.0181 1.0156 1.0043 0.9896 1.0050 0.9977 1.0077 0.9900 0.9892 0.9904</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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="51">1.1176 0.8499 1.8680 0.9689 0.9255 3.0559 0.9496 0.8853 0.9307 0.9322 0.8685 0.9343 0.9405 1.0245 1.0423 0.9897 0.9919 0.9995 0.9939 0.9907 0.9967 0.9926 0.9952 0.9912 0.9900 0.9964 0.9914 0.8808 0.9329 0.9829 1.3384 1.3691 1.3925 0.9617 1.4276 0.9811 1.3825 1.4411 0.9805 0.9813 1.3496 1.3908 1.4209 0.9706 1.4297 0.9824 1.4123 0.9756 1.4078 0.9776 0.9810</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 12 1 11 2 17 2 20 3 14 4 5 4 6 4 7 4 8 5 6 5 9 5 10 6 11 6 26 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 12 13 12 14 12 39 13 15 13 16 15 17 15 40 16 18 16 41 17 19 18 19 18 42 19 43 20 21 20 22 21 23 21 44 22 24 22 45 23 25 23 46 24 25 24 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023852485</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.720510520263</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">29.63933 -28.41660 1.22273 6.55496 -6.76827 -0.21331 -9.49746 8.59175 -0.90571</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.53651</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.90551</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
