<?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">5.0.4</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N C C C C C C Se N C C C C C C C C C C C C O 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="38">1 2 2 2 2 2 2 3 1 2 2 2 2 2 2 2 2 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.52338" y3="-1.37331" z3="0.799938"/>
                  <atom elementType="C" id="a2" x3="2.170113" y3="-0.663992" z3="-0.228293"/>
                  <atom elementType="C" id="a3" x3="3.08473" y3="0.33323" z3="0.107344"/>
                  <atom elementType="C" id="a4" x3="3.70534" y3="1.073417" z3="-0.886997"/>
                  <atom elementType="C" id="a5" x3="3.443519" y3="0.811396" z3="-2.224193"/>
                  <atom elementType="C" id="a6" x3="2.55074" y3="-0.196159" z3="-2.560193"/>
                  <atom elementType="C" id="a7" x3="1.906053" y3="-0.922085" z3="-1.571671"/>
                  <atom elementType="Se" id="a8" x3="0.287553" y3="-0.436285" z3="1.799033"/>
                  <atom elementType="N" id="a9" x3="-0.936243" y3="0.030086" z3="0.485245"/>
                  <atom elementType="C" id="a10" x3="-1.131797" y3="1.419657" z3="0.279129"/>
                  <atom elementType="C" id="a11" x3="-0.100678" y3="2.247992" z3="-0.150851"/>
                  <atom elementType="C" id="a12" x3="-0.329786" y3="3.605799" z3="-0.328416"/>
                  <atom elementType="C" id="a13" x3="-1.587551" y3="4.139259" z3="-0.097888"/>
                  <atom elementType="C" id="a14" x3="-2.620858" y3="3.310619" z3="0.320338"/>
                  <atom elementType="C" id="a15" x3="-2.393783" y3="1.959001" z3="0.515783"/>
                  <atom elementType="C" id="a16" x3="-1.384124" y3="-0.894837" z3="-0.473979"/>
                  <atom elementType="C" id="a17" x3="-1.51689" y3="-0.51356" z3="-1.811356"/>
                  <atom elementType="C" id="a18" x3="-1.915906" y3="-1.434521" z3="-2.764468"/>
                  <atom elementType="C" id="a19" x3="-2.170341" y3="-2.753274" z3="-2.414881"/>
                  <atom elementType="C" id="a20" x3="-2.046694" y3="-3.130746" z3="-1.08754"/>
                  <atom elementType="C" id="a21" x3="-1.676393" y3="-2.21332" z3="-0.115747"/>
                  <atom elementType="O" id="a22" x3="-0.386247" y3="-1.61861" z3="2.650251"/>
                  <atom elementType="H" id="a23" x3="1.152912" y3="-2.278229" z3="0.521934"/>
                  <atom elementType="H" id="a24" x3="3.320211" y3="0.51415" z3="1.148688"/>
                  <atom elementType="H" id="a25" x3="4.410524" y3="1.847377" z3="-0.613758"/>
                  <atom elementType="H" id="a26" x3="3.936503" y3="1.383712" z3="-2.998417"/>
                  <atom elementType="H" id="a27" x3="2.33987" y3="-0.411381" z3="-3.599354"/>
                  <atom elementType="H" id="a28" x3="1.183946" y3="-1.682908" z3="-1.841169"/>
                  <atom elementType="H" id="a29" x3="0.876007" y3="1.831838" z3="-0.366216"/>
                  <atom elementType="H" id="a30" x3="0.47871" y3="4.242872" z3="-0.661665"/>
                  <atom elementType="H" id="a31" x3="-1.764601" y3="5.196445" z3="-0.244378"/>
                  <atom elementType="H" id="a32" x3="-3.604627" y3="3.721418" z3="0.504788"/>
                  <atom elementType="H" id="a33" x3="-3.189783" y3="1.30777" z3="0.852299"/>
                  <atom elementType="H" id="a34" x3="-1.297585" y3="0.503277" z3="-2.108145"/>
                  <atom elementType="H" id="a35" x3="-2.01681" y3="-1.117147" z3="-3.794227"/>
                  <atom elementType="H" id="a36" x3="-2.474018" y3="-3.471689" z3="-3.164052"/>
                  <atom elementType="H" id="a37" x3="-2.263405" y3="-4.148589" z3="-0.790185"/>
                  <atom elementType="H" id="a38" x3="-1.639572" y3="-2.518653" z3="0.919866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C18H16N2OSe">
                  <atomArray count="18 16 2 1 1" elementType="C H N O Se"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.1653999999998</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C18H16N2OSe/c21-22(19-16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,22,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.3/rA:38nNC3C3C3C3C3C3Se3NC3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s8;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.5234,-1.3733,.7999;2.1701,-.664,-.2283;3.0847,.3332,.1073;3.7053,1.0734,-.887;3.4435,.8114,-2.2242;2.5507,-.1962,-2.5602;1.9061,-.9221,-1.5717;.2876,-.4363,1.799;-.9362,.0301,.4852;-1.1318,1.4197,.2791;-.1007,2.248,-.1509;-.3298,3.6058,-.3284;-1.5876,4.1393,-.0979;-2.6209,3.3106,.3203;-2.3938,1.959,.5158;-1.3841,-.8948,-.474;-1.5169,-.5136,-1.8114;-1.9159,-1.4345,-2.7645;-2.1703,-2.7533,-2.4149;-2.0467,-3.1307,-1.0875;-1.6764,-2.2133,-.1157;-.3862,-1.6186,2.6503;1.1529,-2.2782,.5219;3.3202,.5141,1.1487;4.4105,1.8474,-.6138;3.9365,1.3837,-2.9984;2.3399,-.4114,-3.5994;1.1839,-1.6829,-1.8412;.876,1.8318,-.3662;.4787,4.2429,-.6617;-1.7646,5.1964,-.2444;-3.6046,3.7214,.5048;-3.1898,1.3078,.8523;-1.2976,.5033,-2.1081;-2.0168,-1.1171,-3.7942;-2.474,-3.4717,-3.1641;-2.2634,-4.1486,-.7902;-1.6396,-2.5187,.9199;</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">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</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">0.690000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.310000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12.000000</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">1263</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">C18H16N2OSe_sp_orca</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">180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1766</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2325.0399990554 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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-08</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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">250</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">4.964e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.433 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">0.425 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.870 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="1.52338" y3="-1.37330986" z3="0.79993809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a2" x3="2.17011266" y3="-0.66399157" z3="-0.22829261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="3.08472983" y3="0.33322984" z3="0.10734419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.70533972" y3="1.0734169" z3="-0.8869974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.44351899" y3="0.81139603" z3="-2.22419346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.55074024" y3="-0.19615853" z3="-2.56019299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.90605349" y3="-0.92208468" z3="-1.57167145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="Se" id="a8" x3="0.28755312" y3="-0.43628456" z3="1.79903291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">34</scalar>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.93624295" y3="0.0300865" z3="0.48524501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.13179739" y3="1.41965651" z3="0.27912859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.10067801" y3="2.24799215" z3="-0.15085147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.3297857" y3="3.60579905" z3="-0.32841613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.5875512" y3="4.13925892" z3="-0.09788779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.62085778" y3="3.31061919" z3="0.32033846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.39378281" y3="1.95900063" z3="0.51578296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a16" x3="-1.38412432" y3="-0.89483702" z3="-0.47397859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.51689019" y3="-0.51355988" z3="-1.81135622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a18" x3="-1.91590637" y3="-1.43452135" z3="-2.76446814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.17034091" y3="-2.75327397" z3="-2.41488106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.04669382" y3="-3.13074571" z3="-1.08754037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.676393" y3="-2.21332032" z3="-0.11574677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O" id="a22" x3="-0.38624673" y3="-1.61861004" z3="2.65025079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.15291207" y3="-2.278229" z3="0.52193429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a24" x3="3.32021098" y3="0.51414971" z3="1.14868841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a25" x3="4.41052416" y3="1.84737706" z3="-0.61375793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a26" x3="3.9365028" y3="1.38371194" z3="-2.99841712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.33986993" y3="-0.41138141" z3="-3.59935366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.183946" y3="-1.68290806" z3="-1.8411689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.87600659" y3="1.83183769" z3="-0.36621622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.47871038" y3="4.24287161" z3="-0.66166525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a31" x3="-1.7646015" y3="5.19644541" z3="-0.24437836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a32" x3="-3.60462739" y3="3.72141793" z3="0.50478808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a33" x3="-3.18978296" y3="1.30777008" z3="0.85229875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a34" x3="-1.29758457" y3="0.50327654" z3="-2.10814456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a35" x3="-2.01680988" y3="-1.11714683" z3="-3.79422665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.47401799" y3="-3.47168915" z3="-3.1640523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.26340483" y3="-4.1485894" z3="-0.79018457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a38" x3="-1.639572" y3="-2.51865325" z3="0.91986639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H16N2OSe">
                           <atomArray count="18 16 2 1 1" elementType="C H N O Se"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.1653999999998</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C18H16N2OSe/c21-22(19-16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,22,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.3/rA:38nNC3C3C3C3C3C3Se3NC3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s8;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.5234,-1.3733,.7999;2.1701,-.664,-.2283;3.0847,.3332,.1073;3.7053,1.0734,-.887;3.4435,.8114,-2.2242;2.5507,-.1962,-2.5602;1.9061,-.9221,-1.5717;.2876,-.4363,1.799;-.9362,.0301,.4852;-1.1318,1.4197,.2791;-.1007,2.248,-.1509;-.3298,3.6058,-.3284;-1.5876,4.1393,-.0979;-2.6209,3.3106,.3203;-2.3938,1.959,.5158;-1.3841,-.8948,-.474;-1.5169,-.5136,-1.8114;-1.9159,-1.4345,-2.7645;-2.1703,-2.7533,-2.4149;-2.0467,-3.1307,-1.0875;-1.6764,-2.2133,-.1157;-.3862,-1.6186,2.6503;1.1529,-2.2782,.5219;3.3202,.5141,1.1487;4.4105,1.8474,-.6138;3.9365,1.3837,-2.9984;2.3399,-.4114,-3.5994;1.1839,-1.6829,-1.8412;.876,1.8318,-.3662;.4787,4.2429,-.6617;-1.7646,5.1964,-.2444;-3.6046,3.7214,.5048;-3.1898,1.3078,.8523;-1.2976,.5033,-2.1081;-2.0168,-1.1171,-3.7942;-2.474,-3.4717,-3.1641;-2.2634,-4.1486,-.7902;-1.6396,-2.5187,.9199;</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="7">SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">4800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</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="N" id="a1" x3="1.52338" y3="-1.37331" z3="0.799938"/>
                  <atom elementType="C" id="a2" x3="2.170113" y3="-0.663992" z3="-0.228293"/>
                  <atom elementType="C" id="a3" x3="3.08473" y3="0.33323" z3="0.107344"/>
                  <atom elementType="C" id="a4" x3="3.70534" y3="1.073417" z3="-0.886997"/>
                  <atom elementType="C" id="a5" x3="3.443519" y3="0.811396" z3="-2.224193"/>
                  <atom elementType="C" id="a6" x3="2.55074" y3="-0.196159" z3="-2.560193"/>
                  <atom elementType="C" id="a7" x3="1.906053" y3="-0.922085" z3="-1.571671"/>
                  <atom elementType="Se" id="a8" x3="0.287553" y3="-0.436285" z3="1.799033"/>
                  <atom elementType="N" id="a9" x3="-0.936243" y3="0.030086" z3="0.485245"/>
                  <atom elementType="C" id="a10" x3="-1.131797" y3="1.419657" z3="0.279129"/>
                  <atom elementType="C" id="a11" x3="-0.100678" y3="2.247992" z3="-0.150851"/>
                  <atom elementType="C" id="a12" x3="-0.329786" y3="3.605799" z3="-0.328416"/>
                  <atom elementType="C" id="a13" x3="-1.587551" y3="4.139259" z3="-0.097888"/>
                  <atom elementType="C" id="a14" x3="-2.620858" y3="3.310619" z3="0.320338"/>
                  <atom elementType="C" id="a15" x3="-2.393783" y3="1.959001" z3="0.515783"/>
                  <atom elementType="C" id="a16" x3="-1.384124" y3="-0.894837" z3="-0.473979"/>
                  <atom elementType="C" id="a17" x3="-1.51689" y3="-0.51356" z3="-1.811356"/>
                  <atom elementType="C" id="a18" x3="-1.915906" y3="-1.434521" z3="-2.764468"/>
                  <atom elementType="C" id="a19" x3="-2.170341" y3="-2.753274" z3="-2.414881"/>
                  <atom elementType="C" id="a20" x3="-2.046694" y3="-3.130746" z3="-1.08754"/>
                  <atom elementType="C" id="a21" x3="-1.676393" y3="-2.21332" z3="-0.115747"/>
                  <atom elementType="O" id="a22" x3="-0.386247" y3="-1.61861" z3="2.650251"/>
                  <atom elementType="H" id="a23" x3="1.152912" y3="-2.278229" z3="0.521934"/>
                  <atom elementType="H" id="a24" x3="3.320211" y3="0.51415" z3="1.148688"/>
                  <atom elementType="H" id="a25" x3="4.410524" y3="1.847377" z3="-0.613758"/>
                  <atom elementType="H" id="a26" x3="3.936503" y3="1.383712" z3="-2.998417"/>
                  <atom elementType="H" id="a27" x3="2.33987" y3="-0.411381" z3="-3.599354"/>
                  <atom elementType="H" id="a28" x3="1.183946" y3="-1.682908" z3="-1.841169"/>
                  <atom elementType="H" id="a29" x3="0.876007" y3="1.831838" z3="-0.366216"/>
                  <atom elementType="H" id="a30" x3="0.47871" y3="4.242872" z3="-0.661665"/>
                  <atom elementType="H" id="a31" x3="-1.764601" y3="5.196445" z3="-0.244378"/>
                  <atom elementType="H" id="a32" x3="-3.604627" y3="3.721418" z3="0.504788"/>
                  <atom elementType="H" id="a33" x3="-3.189783" y3="1.30777" z3="0.852299"/>
                  <atom elementType="H" id="a34" x3="-1.297585" y3="0.503277" z3="-2.108145"/>
                  <atom elementType="H" id="a35" x3="-2.01681" y3="-1.117147" z3="-3.794227"/>
                  <atom elementType="H" id="a36" x3="-2.474018" y3="-3.471689" z3="-3.164052"/>
                  <atom elementType="H" id="a37" x3="-2.263405" y3="-4.148589" z3="-0.790185"/>
                  <atom elementType="H" id="a38" x3="-1.639572" y3="-2.518653" z3="0.919866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C18H16N2OSe">
                  <atomArray count="18 16 2 1 1" elementType="C H N O Se"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.1653999999998</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C18H16N2OSe/c21-22(19-16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,22,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.3/rA:38nNC3C3C3C3C3C3Se3NC3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s8;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.5234,-1.3733,.7999;2.1701,-.664,-.2283;3.0847,.3332,.1073;3.7053,1.0734,-.887;3.4435,.8114,-2.2242;2.5507,-.1962,-2.5602;1.9061,-.9221,-1.5717;.2876,-.4363,1.799;-.9362,.0301,.4852;-1.1318,1.4197,.2791;-.1007,2.248,-.1509;-.3298,3.6058,-.3284;-1.5876,4.1393,-.0979;-2.6209,3.3106,.3203;-2.3938,1.959,.5158;-1.3841,-.8948,-.474;-1.5169,-.5136,-1.8114;-1.9159,-1.4345,-2.7645;-2.1703,-2.7533,-2.4149;-2.0467,-3.1307,-1.0875;-1.6764,-2.2133,-.1157;-.3862,-1.6186,2.6503;1.1529,-2.2782,.5219;3.3202,.5141,1.1487;4.4105,1.8474,-.6138;3.9365,1.3837,-2.9984;2.3399,-.4114,-3.5994;1.1839,-1.6829,-1.8412;.876,1.8318,-.3662;.4787,4.2429,-.6617;-1.7646,5.1964,-.2444;-3.6046,3.7214,.5048;-3.1898,1.3078,.8523;-1.2976,.5033,-2.1081;-2.0168,-1.1171,-3.7942;-2.474,-3.4717,-3.1641;-2.2634,-4.1486,-.7902;-1.6396,-2.5187,.9199;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3278.52075943</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2325.03999906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5603.56075848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-9160.19114753</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3556.63038905</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-6553.13300902</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">3274.61224959</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00119358</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.999874957358</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.999874957358</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">179.999749914716</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-64.041907485102</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.581080086849</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-67.622987571951</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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105.2789 105.3463 105.6729 105.7605 105.8967 106.2047 106.4343 106.5805 106.9248 107.1753 107.4123 107.6500 107.7959 107.9388 108.2312 108.4821 108.8028 108.8329 109.4150 109.9149 109.9915 110.3563 110.6009 110.7113 111.0157 111.1176 111.1977 111.4554 111.7835 111.9721 112.3003 112.6946 113.1558 113.4306 113.6169 114.0434 114.2436 114.6645 114.8187 115.1391 115.6279 115.8853 116.0385 116.2535 116.4738 116.7537 116.9314 117.0328 117.5141 117.6852 117.7851 118.2640 118.3410 118.3985 118.5299 118.7123 118.8420 119.2463 119.6384 119.8990 120.1077 120.2902 120.3604 120.8212 121.0212 121.2232 121.8436 122.4156 122.8096 123.0639 123.3994 123.8316 124.3745 124.4251 125.0445 125.4434 126.3604 126.6977 127.0189 127.3799 127.9392 128.5566 128.6151 128.8284 129.4046 129.7301 129.8071 129.9277 130.3576 130.4511 131.3841 131.5540 131.9470 132.1651 132.4700 132.8366 133.5322 133.9032 134.0738 134.1368 134.6976 134.8427 135.2277 135.6596 135.9437 136.2091 136.3547 136.6160 136.9235 137.5957 137.9524 138.5349 139.1039 139.4343 139.6185 139.7114 140.1340 140.2419 140.5148 140.8649 141.3697 141.4773 141.6413 141.9927 142.1047 142.4450 142.5005 142.7153 143.1181 143.6083 143.7274 143.8835 144.0813 144.3549 144.5035 144.6716 144.8805 145.0359 145.2256 145.4509 145.8575 145.8898 145.9870 146.2129 146.3234 146.4514 146.5094 146.8985 147.1977 147.3072 147.3531 147.5321 148.1104 148.2136 148.5596 148.7793 148.8477 149.0869 149.3313 149.3957 149.6493 149.8225 150.0902 150.1277 150.3706 150.4066 150.5685 150.7293 150.8763 151.0817 151.2663 151.3647 151.9917 152.2633 152.5667 152.6387 152.7739 152.9274 153.0323 153.2877 153.3668 153.5286 153.6428 153.8444 153.9163 154.2372 154.5961 154.7989 155.1941 155.2835 155.5543 155.7156 155.8414 156.1417 156.2356 156.4061 156.4725 156.6285 156.7890 156.8703 156.9917 157.1029 157.1894 157.4801 157.7996 157.8438 158.0397 158.4233 158.7291 158.8224 158.9117 159.2451 159.5823 159.6254 160.0126 160.2429 160.3587 160.5351 160.5974 160.9322 161.2565 161.4611 161.7329 161.8320 162.1785 162.4035 162.8766 162.9552 162.9996 163.2650 163.4826 163.7145 163.7868 164.0511 164.1835 164.4237 164.7528 164.9648 165.1956 165.3079 165.4967 165.6926 166.0286 166.1268 166.2131 166.4819 166.5886 166.6961 166.8466 166.9938 167.0926 167.2517 167.4946 167.5698 167.6045 167.8851 168.4466 168.6100 168.9267 168.9851 169.1519 169.3594 169.4467 169.6042 169.6421 169.7381 169.7928 169.9349 170.0272 170.1950 170.2763 170.3528 170.4701 170.5635 170.6695 170.8508 170.8933 171.0567 171.3004 171.4880 171.6832 171.9405 171.9767 172.2520 172.2763 172.3681 172.5047 172.6227 172.7298 172.8232 172.9340 173.0934 173.1485 173.1809 173.2721 173.3901 173.5088 173.6050 173.7034 173.8755 173.9264 174.0228 174.1829 174.3941 174.5513 174.7140 174.8963 175.1451 175.3214 175.5663 175.7273 175.8442 176.0004 176.0877 176.2083 176.3462 176.4760 176.6234 176.9028 176.9778 177.0202 177.2492 177.2552 177.3963 177.4953 177.6173 177.6400 177.9409 178.0082 178.0487 178.2244 178.3644 178.5176 178.5908 178.6804 178.8379 178.9816 179.0904 179.1512 179.5190 179.6534 179.7501 180.1091 180.1652 180.3153 180.3528 180.6774 180.7491 180.8794 181.0512 181.1687 181.4048 181.6394 181.7936 182.0007 182.0386 182.2934 182.5779 182.8324 182.9314 183.0948 183.2546 183.5008 183.6225 183.7315 183.8496 183.9661 184.1353 184.4202 184.6018 184.7663 185.0269 185.0844 185.3512 185.4388 185.7244 185.8847 186.0195 186.1170 186.3259 186.4558 186.5342 186.7352 186.7830 186.9742 187.1876 187.3504 187.4796 187.5140 187.7118 187.9555 188.0700 188.0862 188.1592 188.2800 188.5715 188.6543 188.7233 188.8270 189.0037 189.0573 189.1575 189.2797 189.3737 189.4547 189.6573 189.7486 189.9868 190.1977 190.3142 190.6039 190.8127 190.9555 191.3818 191.4457 191.7454 191.8229 192.0888 192.1876 192.4235 192.4573 193.2168 193.4003 193.6578 193.9299 194.2563 194.8059 195.2622 195.5936 195.6362 195.8738 195.9275 196.1602 196.2235 196.4007 196.4863 196.5710 196.6175 196.7284 196.8296 197.0046 197.5200 197.8211 197.8696 198.1630 198.5453 198.6649 199.0474 199.2534 199.5019 199.6477 199.9471 199.9914 200.3494 200.5315 200.5705 201.0104 201.1258 201.4065 201.7587 201.8253 201.9523 202.1559 202.3971 202.6644 202.6841 202.9600 203.0951 203.6284 204.0873 204.7351 205.4882 206.0370 206.0850 206.1677 206.4763 206.6136 206.8668 206.9997 207.1266 207.3917 207.5752 207.6863 207.7978 208.1737 208.2004 208.6637 208.9516 209.3006 209.4401 209.5024 209.6945 209.8133 209.8909 210.2271 210.2885 210.4028 210.5530 210.6822 210.9350 210.9973 211.1749 211.3635 211.4670 211.5759 211.8476 212.0592 212.2110 212.3395 212.4264 212.6793 212.9583 213.1256 213.2856 213.5096 213.6414 214.0394 214.1782 214.2868 214.3644 214.5088 214.7568 215.0660 215.5711 215.7455 216.0517 216.4502 216.6573 216.7795 216.9289 217.3072 217.5605 217.7552 217.9147 218.1905 218.6315 218.7811 219.0028 219.1755 219.3877 219.5601 219.7386 219.8653 220.3417 220.7254 220.7993 221.2401 221.5055 221.7449 221.9760 222.2630 222.3233 222.5021 222.7481 222.8237 222.8929 222.9660 223.2921 223.3661 223.4962 223.7784 223.9797 224.5912 224.8192 225.0748 225.2659 225.6907 225.9148 226.1118 226.7613 227.0486 227.1030 227.3649 227.3754 227.5479 227.6528 227.6988 227.7563 227.8958 227.9899 228.0772 228.2615 228.4177 228.5278 228.8097 229.0074 229.2880 229.6593 229.9368 230.1214 230.2416 230.4497 230.7228 231.0618 231.1461 231.4357 231.6334 231.7333 231.7932 231.9643 232.4090 232.4775 232.7784 232.8651 233.1759 233.3153 233.4389 233.6489 233.8000 233.8312 233.9200 234.0888 234.1474 234.2061 234.2795 234.3532 234.4991 234.5250 234.6179 234.7266 234.8731 235.0281 235.0814 235.3417 235.5945 235.6537 235.8293 236.0167 236.2293 236.2905 236.3289 236.4109 236.6545 236.8331 236.9461 236.9865 237.2387 237.3859 237.5610 237.7077 237.8207 238.2603 238.4827 238.6572 238.7009 238.7800 238.9167 238.9590 239.0448 239.1768 239.4718 239.7357 239.9068 240.2789 240.4340 240.5405 240.9534 241.4788 241.6599 241.7474 241.9665 242.3901 242.6582 242.7256 242.8697 242.9232 243.1200 243.3214 243.5764 243.7572 243.9432 244.1127 244.5951 244.9786 244.9911 245.2577 245.4797 245.7957 245.9489 246.1132 246.2032 246.3394 246.7157 247.0422 247.2441 247.4050 247.6796 248.0306 248.7427 249.2109 249.6384 249.8908 250.2225 250.3882 250.4747 250.6754 250.8293 250.8863 250.9909 251.2316 251.2413 251.3240 251.4816 252.0310 252.1378 252.3604 252.7885 254.2905 254.3657 254.4595 254.7740 255.0804 255.4207 255.6146 256.1642 256.4860 256.9484 258.1226 259.7720 259.9367 261.0578 261.1567 261.7290 263.5071 263.6999 263.8168 265.2611 265.4737 265.8968 266.0618 266.4242 266.8820 267.1413 267.3630 267.7460 268.0557 268.4820 268.8403 269.1093 270.0445 270.5080 270.9407 271.0652 271.3917 271.4631 271.6567 271.8669 272.0960 272.3530 272.5022 272.6755 273.0452 273.1640 273.2500 273.6239 273.8822 274.6733 274.7538 274.9306 275.0939 275.4493 275.6783 275.8241 276.2121 276.4382 276.6655 277.0857 277.1696 277.4109 278.3520 279.0541 279.5542 279.7852 279.9702 280.2666 280.8833 281.2524 281.8976 282.8480 283.2178 283.2979 283.6307 284.1992 284.6066 284.6756 284.8399 285.2755 285.6446 286.3455 287.2201 288.4286 288.8779 288.9525 289.1420 289.3115 289.9326 290.2091 290.8292 291.2049 291.3040 291.8602 293.1135 294.2046 296.3013 296.7510 297.2407 297.5583 300.6488 301.3732 301.6016 301.7987 302.1735 302.9438 303.2934 303.3458 304.0642 305.6995 306.3899 306.6615 307.6903 310.0320 311.3379 314.4570 315.2825 317.2593 321.6102 322.8124 323.8379 326.3831 327.4690 328.2826 329.2024 329.9900 331.1114 331.7127 332.6805 338.1506 339.5757 339.7383 340.7190 341.3989 343.8320 347.5496 349.2351 352.0317 352.6869 353.0730 355.4538 355.9103 356.1933 356.8056 360.5452 361.4333 361.6459 367.8596 368.3300 368.7649 379.4352 385.8088 387.8774 393.0377 413.9850 708.7658 777.0950 777.7560 778.3035 790.4530 790.7194 792.6883 793.3024 793.6942 794.0985 802.7925 803.1563 803.2644 806.4394 806.5563 806.9178 814.9330 815.2274 815.3760 851.8877 852.6479 853.7475 853.9400 855.6097 856.2888 861.2323 1052.6196 1053.0257 1326.8087 2255.4898 4040.4026 4041.2183 4041.8377 4053.2669 4053.6135 4055.8546 4055.9864 4056.4762 4056.9225 4064.3692 4064.7183 4064.8879 4068.0588 4068.1610 4068.5925 4077.2404 4077.5796 4077.7061 5414.1110 5415.5282 6934.9509 7639.2847 43738.1514</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="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N C C C C C C Se N C C C C C C C C C C C C O 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="38">-0.518227 0.197974 -0.108652 -0.104797 -0.123728 -0.116619 -0.064417 0.994658 -0.374453 0.260502 -0.116448 -0.127656 -0.123241 -0.106872 -0.128777 0.171452 -0.056076 -0.137935 -0.148230 -0.116493 -0.207174 -0.691457 0.184975 0.097485 0.095575 0.091472 0.100388 0.105569 0.131566 0.102816 0.093370 0.100902 0.111326 0.089475 0.097973 0.091019 0.108663 0.144093</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N C C C C C C Se N C C C C C C C C C C C C O 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="38">0.297409 -0.312740 0.054446 0.061140 0.058571 0.068586 0.074396 0.827806 0.177690 -0.298544 0.067521 0.067744 0.066540 0.070040 0.085890 -0.274600 0.075181 0.058799 0.052205 0.059155 0.066539 -0.325480 -0.211929 -0.058686 -0.058400 -0.061567 -0.056994 -0.050995 -0.055118 -0.058276 -0.059467 -0.057887 -0.047625 -0.053427 -0.058954 -0.063749 -0.057020 -0.068199</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N C C C C C C Se N C C C C C C C C C C C C O 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="38">7.5182 5.8020 6.1087 6.1048 6.1237 6.1166 6.0644 33.0053 7.3745 5.7395 6.1164 6.1277 6.1232 6.1069 6.1288 5.8285 6.0561 6.1379 6.1482 6.1165 6.2072 8.6915 0.8150 0.9025 0.9044 0.9085 0.8996 0.8944 0.8684 0.8972 0.9066 0.8991 0.8887 0.9105 0.9020 0.9090 0.8913 0.8559</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 34.0000 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 8.0000 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="38">-0.5182 0.1980 -0.1087 -0.1048 -0.1237 -0.1166 -0.0644 0.9947 -0.3745 0.2605 -0.1164 -0.1277 -0.1232 -0.1069 -0.1288 0.1715 -0.0561 -0.1379 -0.1482 -0.1165 -0.2072 -0.6915 0.1850 0.0975 0.0956 0.0915 0.1004 0.1056 0.1316 0.1028 0.0934 0.1009 0.1113 0.0895 0.0980 0.0910 0.1087 0.1441</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">2.8667 3.6406 3.7482 3.8127 3.8314 3.8340 3.7005 3.6514 2.6957 3.4885 3.7518 3.8206 3.8329 3.7893 3.7772 3.7346 3.6548 3.8090 3.8500 3.7755 3.7211 1.7707 1.0424 0.9847 0.9855 0.9909 0.9827 0.9837 0.9538 0.9815 0.9851 0.9821 0.9887 1.0034 0.9820 0.9903 0.9773 1.0124</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">2.8667 3.6406 3.7482 3.8127 3.8314 3.8340 3.7005 3.6514 2.6957 3.4885 3.7518 3.8206 3.8329 3.7893 3.7772 3.7346 3.6548 3.8090 3.8500 3.7755 3.7211 1.7707 1.0424 0.9847 0.9855 0.9909 0.9827 0.9837 0.9538 0.9815 0.9851 0.9821 0.9887 1.0034 0.9820 0.9903 0.9773 1.0124</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 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="40">0.9307 0.9243 0.9704 1.3130 1.2761 1.3591 0.9691 1.3670 0.9799 1.3659 0.9841 1.3553 0.9802 0.9741 0.8569 1.6827 0.8398 1.0192 1.2604 1.3126 1.3594 0.9771 1.3758 0.9780 1.3479 0.9807 1.3645 0.9799 0.9738 1.2523 1.3274 1.3532 0.9825 1.3709 0.9785 1.3647 0.9829 1.3415 0.9769 0.9591</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 7 0 22 1 2 1 6 2 3 2 23 3 4 3 24 4 5 4 25 5 6 5 26 6 27 7 8 7 21 8 9 8 15 9 10 9 14 10 11 10 28 11 12 11 29 12 13 12 30 13 14 13 31 14 32 15 16 15 20 16 17 16 33 17 18 17 34 18 19 18 35 19 20 19 36 20 37</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-3280.630057118</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.040064699</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3280.670121816544</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3.47825 3.83111 0.35286 9.07293 -7.97709 1.09584 -33.69131 32.28899 -1.40232</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.81435</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.61171</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
