<?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/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="0.714905"
                        y3="-0.346426"
                        z3="-0.18236"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.533546"
                        y3="-0.541809"
                        z3="1.631626"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.347055"
                        y3="0.410652"
                        z3="-1.111197"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.77684"
                        y3="-2.319305"
                        z3="-0.617839"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.41623"
                        y3="1.43953"
                        z3="0.249784"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.347237"
                        y3="-0.527315"
                        z3="0.23177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.767809"
                        y3="0.041399"
                        z3="2.098939"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.396735"
                        y3="-0.721569"
                        z3="2.599275"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.339757"
                        y3="0.473506"
                        z3="1.269097"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.582406"
                        y3="0.843853"
                        z3="2.839999"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78908"
                        y3="-1.126989"
                        z3="2.724178"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.08299"
                        y3="-1.685031"
                        z3="2.358625"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.424282"
                        y3="-1.82704"
                        z3="3.301965"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.426514"
                        y3="-0.352591"
                        z3="3.428896"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.359534"
                        y3="-1.410606"
                        z3="-0.728929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.493405"
                        y3="-0.460824"
                        z3="-1.267065"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.413951"
                        y3="0.016669"
                        z3="-0.876238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.679382"
                        y3="-0.704938"
                        z3="-2.331279"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.679389"
                        y3="1.503321"
                        z3="-2.888949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.549541"
                        y3="1.65588"
                        z3="-1.799523"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.455592"
                        y3="2.173461"
                        z3="-1.429677"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.697164"
                        y3="2.329861"
                        z3="-1.657104"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.004351"
                        y3="-2.893442"
                        z3="-1.693515"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.741951"
                        y3="-3.623395"
                        z3="-1.321007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.530024"
                        y3="-2.114752"
                        z3="-2.253756"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.659253"
                        y3="-3.434072"
                        z3="-2.403987"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.735189"
                        y3="-4.07201"
                        z3="0.575642"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.452784"
                        y3="-3.348991"
                        z3="0.136698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.135804"
                        y3="-3.935454"
                        z3="-0.509292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.046138"
                        y3="-2.919458"
                        z3="0.954049"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.25195"
                        y3="2.867673"
                        z3="0.364105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.191746"
                        y3="3.298811"
                        z3="-0.660682"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.058919"
                        y3="3.181999"
                        z3="1.077863"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.909066"
                        y3="2.671851"
                        z3="0.604037"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.258308"
                        y3="4.264412"
                        z3="1.068057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.010595"
                        y3="2.847414"
                        z3="2.126087"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.413154"
                        y3="3.552953"
                        z3="1.074765"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.240017"
                        y3="4.637996"
                        z3="1.117511"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.369454"
                        y3="3.389962"
                        z3="0.558881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.508395"
                        y3="3.180742"
                        z3="2.107447"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.064295"
                        y3="-2.548289"
                        z3="-0.340787"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.374818"
                        y3="-1.728001"
                        z3="-0.591678"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.967838"
                        y3="-0.810745"
                        z3="-0.717275"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.90307"
                        y3="-1.961278"
                        z3="-1.555264"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-2.328757"
                        y3="-1.555282"
                        z3="0.506523"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.753317"
                        y3="-2.495815"
                        z3="0.565401"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-3.007039"
                        y3="-1.354581"
                        z3="1.862577"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.267244"
                        y3="-1.249677"
                        z3="2.669331"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.641237"
                        y3="-0.454284"
                        z3="1.866755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.655797"
                        y3="-2.211706"
                        z3="2.098396"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.479108"
                        y3="1.217899"
                        z3="0.822381"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.608413"
                        y3="0.81023"
                        z3="0.295783"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-0.373014"
                        y3="0.693848"
                        z3="-2.570126"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.058759"
                        y3="1.696095"
                        z3="-2.485369"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.119459"
                        y3="0.04963"
                        z3="-3.308565"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-1.752517"
                        y3="0.591054"
                        z3="-2.399865"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.229667"
                        y3="-0.33607"
                        z3="-2.743085"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-2.534724"
                        y3="1.451335"
                        z3="-1.63742"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.226356"
                        y3="2.495639"
                        z3="-1.521779"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.615154"
                        y3="1.284075"
                        z3="-1.58283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C16H38N5Ta">
                  <atomArray count="16 38 5 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.1525999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.7149,-.3464,-.1824;1.5335,-.5418,1.6316;2.3471,.4107,-1.1112;.7768,-2.3193,-.6178;-.4162,1.4395,.2498;-1.3472,-.5273,.2318;2.7678,.0414,2.0989;3.3967,-.7216,2.5993;3.3398,.4735,1.2691;2.5824,.8439,2.84;.7891,-1.127,2.7242;-.083,-1.685,2.3586;1.4243,-1.827,3.302;.4265,-.3526,3.4289;3.3595,-1.4106,-.7289;3.4934,-.4608,-1.2671;4.414,.0167,-.8762;3.6794,-.7049,-2.3313;2.6794,1.5033,-2.8889;2.5495,1.6559,-1.7995;3.4556,2.1735,-1.4297;1.6972,2.3299,-1.6571;.0044,-2.8934,-1.6935;-.742,-3.6234,-1.321;-.53,-2.1148,-2.2538;.6593,-3.4341,-2.404;.7352,-4.072,.5756;1.4528,-3.349,.1367;2.1358,-3.9355,-.5093;2.0461,-2.9195,.954;-.252,2.8677,.3641;-.1917,3.2988,-.6607;1.0589,3.182,1.0779;1.9091,2.6719,.604;1.2583,4.2644,1.0681;1.0106,2.8474,2.1261;-1.4132,3.553,1.0748;-1.24,4.638,1.1175;-2.3695,3.39,.5589;-1.5084,3.1807,2.1074;-4.0643,-2.5483,-.3408;-3.3748,-1.728,-.5917;-3.9678,-.8107,-.7173;-2.9031,-1.9613,-1.5553;-2.3288,-1.5553,.5065;-1.7533,-2.4958,.5654;-3.007,-1.3546,1.8626;-2.2672,-1.2497,2.6693;-3.6412,-.4543,1.8668;-3.6558,-2.2117,2.0984;-2.4791,1.2179,.8224;-1.6084,.8102,.2958;-.373,.6938,-2.5701;.0588,1.6961,-2.4854;.1195,.0496,-3.3086;-1.7525,.5911,-2.3999;-2.2297,-.3361,-2.7431;-2.5347,1.4513,-1.6374;-2.2264,2.4956,-1.5218;-3.6152,1.2841,-1.5828;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1536</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">reaction-16_nebtsh_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2361.1445565151 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-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">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">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">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">1.056e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.090 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">0.121 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.307 sec</scalar>
                     </list>
                  </module>
               </module>
               <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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1536</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">reaction-16_nebtsh_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2372.0383971902 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-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">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">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">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">1.081e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.040 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">0.019 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.060 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX NEB-TS TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">neb</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "reaction-16_PROD_pbe0.xyz"</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ta"
                              id="a1"
                              x3="0.714405"
                              y3="-0.34302"
                              z3="-0.181825"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.531497"
                              y3="-0.547363"
                              z3="1.632255"/>
                        <atom elementType="N"
                              id="a3"
                              x3="2.347399"
                              y3="0.421713"
                              z3="-1.10431"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.767587"
                              y3="-2.313177"
                              z3="-0.631361"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.416109"
                              y3="1.441011"
                              z3="0.249224"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.346443"
                              y3="-0.525181"
                              z3="0.236708"/>
                        <atom elementType="C"
                              id="a7"
                              x3="2.756837"
                              y3="0.047611"
                              z3="2.107735"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.395884"
                              y3="-0.711358"
                              z3="2.601145"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.323382"
                              y3="0.496104"
                              z3="1.282772"/>
                        <atom elementType="H"
                              id="a10"
                              x3="2.559599"
                              y3="0.840283"
                              z3="2.856302"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.790525"
                              y3="-1.152461"
                              z3="2.716082"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.072575"
                              y3="-1.718401"
                              z3="2.341291"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.432111"
                              y3="-1.850139"
                              z3="3.289568"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.414509"
                              y3="-0.390139"
                              z3="3.426808"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.352391"
                              y3="-1.403666"
                              z3="-0.72398"/>
                        <atom elementType="C"
                              id="a16"
                              x3="3.490639"
                              y3="-0.45359"
                              z3="-1.260521"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.413025"
                              y3="0.01901"
                              z3="-0.868002"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.675872"
                              y3="-0.697309"
                              z3="-2.325011"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.687783"
                              y3="1.517402"
                              z3="-2.878805"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.554989"
                              y3="1.667711"
                              z3="-1.789265"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.461676"
                              y3="2.182448"
                              z3="-1.416436"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.703821"
                              y3="2.344151"
                              z3="-1.648202"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.015317"
                              y3="-2.886891"
                              z3="-1.699738"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.75478"
                              y3="-3.620431"
                              z3="-1.320563"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-0.558764"
                              y3="-2.108957"
                              z3="-2.251489"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.632943"
                              y3="-3.423496"
                              z3="-2.419355"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.743042"
                              y3="-4.069052"
                              z3="0.557312"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.454379"
                              y3="-3.343566"
                              z3="0.112333"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.131267"
                              y3="-3.926453"
                              z3="-0.543326"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.055961"
                              y3="-2.914887"
                              z3="0.924179"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.250227"
                              y3="2.869175"
                              z3="0.358203"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.18253"
                              y3="3.295279"
                              z3="-0.668637"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.056251"
                              y3="3.182618"
                              z3="1.080063"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.907304"
                              y3="2.666295"
                              z3="0.614896"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.260536"
                              y3="4.264076"
                              z3="1.067047"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.998305"
                              y3="2.852371"
                              z3="2.129147"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-1.414099"
                              y3="3.561373"
                              z3="1.058416"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.236206"
                              y3="4.645805"
                              z3="1.099651"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.367747"
                              y3="3.401857"
                              z3="0.536617"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-1.518618"
                              y3="3.192675"
                              z3="2.091482"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-4.064764"
                              y3="-2.549708"
                              z3="-0.317486"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-3.376849"
                              y3="-1.730302"
                              z3="-0.57592"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-3.971839"
                              y3="-0.814799"
                              z3="-0.704272"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.909356"
                              y3="-1.968992"
                              z3="-1.540638"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-2.32681"
                              y3="-1.551628"
                              z3="0.518011"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.751241"
                              y3="-2.491943"
                              z3="0.579589"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-3.001193"
                              y3="-1.34433"
                              z3="1.875234"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.258247"
                              y3="-1.232827"
                              z3="2.678175"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.636502"
                              y3="-0.444718"
                              z3="1.87577"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-3.64816"
                              y3="-2.200647"
                              z3="2.119051"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-2.480384"
                              y3="1.222744"
                              z3="0.817065"/>
                        <atom elementType="C"
                              id="a52"
                              x3="-1.609665"
                              y3="0.81285"
                              z3="0.292273"/>
                        <atom elementType="C"
                              id="a53"
                              x3="-0.360825"
                              y3="0.675146"
                              z3="-2.570854"/>
                        <atom elementType="H"
                              id="a54"
                              x3="0.074953"
                              y3="1.676624"
                              z3="-2.492782"/>
                        <atom elementType="H"
                              id="a55"
                              x3="0.133073"
                              y3="0.020701"
                              z3="-3.299256"/>
                        <atom elementType="C"
                              id="a56"
                              x3="-1.740266"
                              y3="0.574062"
                              z3="-2.399841"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-2.21805"
                              y3="-0.356408"
                              z3="-2.734278"/>
                        <atom elementType="C"
                              id="a58"
                              x3="-2.52113"
                              y3="1.438958"
                              z3="-1.640666"/>
                        <atom elementType="H"
                              id="a59"
                              x3="-2.211996"
                              y3="2.483869"
                              z3="-1.53342"/>
                        <atom elementType="H"
                              id="a60"
                              x3="-3.601251"
                              y3="1.271914"
                              z3="-1.584169"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a52" order="S"/>
                        <bond atomRefs2="a5 a31" order="S"/>
                        <bond atomRefs2="a6 a45" order="S"/>
                        <bond atomRefs2="a6 a52" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a37" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a53 a56" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a56 a57" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                     </bondArray>
                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.7144,-.343,-.1818;1.5315,-.5474,1.6323;2.3474,.4217,-1.1043;.7676,-2.3132,-.6314;-.4161,1.441,.2492;-1.3464,-.5252,.2367;2.7568,.0476,2.1077;3.3959,-.7114,2.6011;3.3234,.4961,1.2828;2.5596,.8403,2.8563;.7905,-1.1525,2.7161;-.0726,-1.7184,2.3413;1.4321,-1.8501,3.2896;.4145,-.3901,3.4268;3.3524,-1.4037,-.724;3.4906,-.4536,-1.2605;4.413,.019,-.868;3.6759,-.6973,-2.325;2.6878,1.5174,-2.8788;2.555,1.6677,-1.7893;3.4617,2.1824,-1.4164;1.7038,2.3442,-1.6482;-.0153,-2.8869,-1.6997;-.7548,-3.6204,-1.3206;-.5588,-2.109,-2.2515;.6329,-3.4235,-2.4194;.743,-4.0691,.5573;1.4544,-3.3436,.1123;2.1313,-3.9265,-.5433;2.056,-2.9149,.9242;-.2502,2.8692,.3582;-.1825,3.2953,-.6686;1.0563,3.1826,1.0801;1.9073,2.6663,.6149;1.2605,4.2641,1.067;.9983,2.8524,2.1291;-1.4141,3.5614,1.0584;-1.2362,4.6458,1.0997;-2.3677,3.4019,.5366;-1.5186,3.1927,2.0915;-4.0648,-2.5497,-.3175;-3.3768,-1.7303,-.5759;-3.9718,-.8148,-.7043;-2.9094,-1.969,-1.5406;-2.3268,-1.5516,.518;-1.7512,-2.4919,.5796;-3.0012,-1.3443,1.8752;-2.2582,-1.2328,2.6782;-3.6365,-.4447,1.8758;-3.6482,-2.2006,2.1191;-2.4804,1.2227,.8171;-1.6097,.8128,.2923;-.3608,.6751,-2.5709;.075,1.6766,-2.4928;.1331,.0207,-3.2993;-1.7403,.5741,-2.3998;-2.218,-.3564,-2.7343;-2.5211,1.439,-1.6407;-2.212,2.4839,-1.5334;-3.6013,1.2719,-1.5842;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ta"
                              id="a1"
                              x3="0.713686"
                              y3="-0.340235"
                              z3="-0.181779"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.528923"
                              y3="-0.553539"
                              z3="1.632558"/>
                        <atom elementType="N"
                              id="a3"
                              x3="2.347772"
                              y3="0.431861"
                              z3="-1.097386"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.759248"
                              y3="-2.307818"
                              z3="-0.644285"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.415733"
                              y3="1.44285"
                              z3="0.247897"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.346021"
                              y3="-0.522654"
                              z3="0.240688"/>
                        <atom elementType="C"
                              id="a7"
                              x3="2.74515"
                              y3="0.052661"
                              z3="2.116829"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.393671"
                              y3="-0.702355"
                              z3="2.603813"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.306811"
                              y3="0.516996"
                              z3="1.297196"/>
                        <atom elementType="H"
                              id="a10"
                              x3="2.536109"
                              y3="0.835434"
                              z3="2.872624"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.791673"
                              y3="-1.178684"
                              z3="2.707321"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.062671"
                              y3="-1.75178"
                              z3="2.323237"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.439517"
                              y3="-1.874354"
                              z3="3.276116"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.40289"
                              y3="-0.428809"
                              z3="3.424319"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.3470"
                              y3="-1.39641"
                              z3="-0.717066"/>
                        <atom elementType="C"
                              id="a16"
                              x3="3.488776"
                              y3="-0.446327"
                              z3="-1.252717"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.412259"
                              y3="0.022689"
                              z3="-0.858414"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.674143"
                              y3="-0.690273"
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                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
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                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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                  </molecule>
               </module>
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                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
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                  </molecule>
               </module>
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                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
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                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="0.084637"
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                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a53 a56" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a56 a57" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                     </bondArray>
                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-0.672831"
                              z3="1.640246"/>
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                              y3="0.525662"
                              z3="-0.980168"/>
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                              x3="0.696644"
                              y3="-2.290342"
                              z3="-0.767216"/>
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                              x3="-0.393202"
                              y3="1.461145"
                              z3="0.188953"/>
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                              id="a6"
                              x3="-1.35607"
                              y3="-0.48864"
                              z3="0.254742"/>
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                              x3="2.541485"
                              y3="0.08566"
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                              y3="-0.585439"
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                              y3="0.733333"
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                              x3="2.156329"
                              y3="0.72983"
                              z3="3.077396"/>
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                              x3="0.847501"
                              y3="-1.565614"
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                        <bond atomRefs2="a28 a30" order="S"/>
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                        <bond atomRefs2="a31 a32" order="S"/>
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                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
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                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
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                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
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                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                  </molecule>
               </module>
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                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
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                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
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                  </molecule>
               </module>
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               </module>
               <module cmlx:templateRef="geometry">
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                              z3="0.200967"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-1.628571"
                              y3="3.299249"
                              z3="1.829101"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-4.25056"
                              y3="-2.334374"
                              z3="0.032208"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-3.550677"
                              y3="-1.558164"
                              z3="-0.313862"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-4.103453"
                              y3="-0.607959"
                              z3="-0.367349"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.231406"
                              y3="-1.821242"
                              z3="-1.330928"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-2.36328"
                              y3="-1.454336"
                              z3="0.641688"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.848518"
                              y3="-2.430488"
                              z3="0.63385"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-2.852397"
                              y3="-1.205406"
                              z3="2.070233"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.006474"
                              y3="-1.146114"
                              z3="2.76898"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.413161"
                              y3="-0.259502"
                              z3="2.138272"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-3.525169"
                              y3="-2.011437"
                              z3="2.401987"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-2.478749"
                              y3="1.311559"
                              z3="0.690851"/>
                        <atom elementType="C"
                              id="a52"
                              x3="-1.603774"
                              y3="0.858379"
                              z3="0.205744"/>
                        <atom elementType="C"
                              id="a53"
                              x3="-0.243381"
                              y3="0.385674"
                              z3="-2.550073"/>
                        <atom elementType="H"
                              id="a54"
                              x3="0.258266"
                              y3="1.354193"
                              z3="-2.600727"/>
                        <atom elementType="H"
                              id="a55"
                              x3="0.227295"
                              y3="-0.403498"
                              z3="-3.147822"/>
                        <atom elementType="C"
                              id="a56"
                              x3="-1.628327"
                              y3="0.381605"
                              z3="-2.408612"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-2.145807"
                              y3="-0.557316"
                              z3="-2.641586"/>
                        <atom elementType="C"
                              id="a58"
                              x3="-2.380109"
                              y3="1.352051"
                              z3="-1.751522"/>
                        <atom elementType="H"
                              id="a59"
                              x3="-2.018329"
                              y3="2.384506"
                              z3="-1.738073"/>
                        <atom elementType="H"
                              id="a60"
                              x3="-3.467882"
                              y3="1.243267"
                              z3="-1.713189"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a31" order="S"/>
                        <bond atomRefs2="a5 a52" order="S"/>
                        <bond atomRefs2="a6 a45" order="S"/>
                        <bond atomRefs2="a6 a52" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a37" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a53 a56" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a56 a57" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                     </bondArray>
                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.6939,-.3614,-.1749;1.4783,-.6945,1.6427;2.3434,.5305,-.9565;.6897,-2.2929,-.7778;-.3907,1.4619,.1779;-1.362,-.4847,.2528;2.5024,.0893,2.2874;3.2814,-.5626,2.7301;2.9841,.7657,1.57;2.0879,.7064,3.1091;.8686,-1.6293,2.5583;.1309,-2.2629,2.0458;1.63,-2.2951,3.0108;.3514,-1.111,3.3894;3.4027,-1.2207,-.4129;3.5344,-.2918,-.9862;4.4027,.2402,-.5486;3.8081,-.578,-2.0205;2.7708,1.5634,-2.7492;2.5592,1.754,-1.678;3.4269,2.3115,-1.2727;1.6857,2.414,-1.6236;-.2585,-2.8987,-1.6793;-.7714,-3.7607,-1.2078;-1.0224,-2.1769,-1.9876;.2396,-3.2803,-2.5922;1.1521,-4.1494,.1238;1.6552,-3.2706,-.3266;2.2751,-3.6471,-1.1639;2.3281,-2.849,.4324;-.2209,2.8963,.2209;-.0765,3.2751,-.8152;1.0273,3.2373,1.0271;1.9003,2.6819,.6613;1.2513,4.3136,.9733;.8765,2.9634,2.083;-1.4254,3.6331,.7988;-1.2197,4.7134,.8288;-2.3359,3.4861,.201;-1.6286,3.2992,1.8291;-4.2506,-2.3344,.0322;-3.5507,-1.5582,-.3139;-4.1035,-.608,-.3673;-3.2314,-1.8212,-1.3309;-2.3633,-1.4543,.6417;-1.8485,-2.4305,.6339;-2.8524,-1.2054,2.0702;-2.0065,-1.1461,2.769;-3.4132,-.2595,2.1383;-3.5252,-2.0114,2.402;-2.4787,1.3116,.6909;-1.6038,.8584,.2057;-.2434,.3857,-2.5501;.2583,1.3542,-2.6007;.2273,-.4035,-3.1478;-1.6283,.3816,-2.4086;-2.1458,-.5573,-2.6416;-2.3801,1.3521,-1.7515;-2.0183,2.3845,-1.7381;-3.4679,1.2433,-1.7132;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.713558649163</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.714340255796</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.714975674604</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.715516337607</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.715985969385</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.716402014645</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.716778189214</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.717113560700</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.717417271811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.717690413402</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.717934305912</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718149197143</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718335934823</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718487757612</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718619369335</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718729180572</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718823824946</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718898000658</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718955999322</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718987016020</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719006295352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718984834537</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719013471153</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719014446896</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718977533226</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718983962009</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718997848666</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719013586165</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719010687054</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719012276162</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719006999456</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719005874946</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015265102</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015518596</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015489248</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C16H38N5Ta">
                  <atomArray count="16 38 5 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.1525999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.6938,-.3617,-.175;1.4777,-.6951,1.6428;2.3431,.5309,-.9564;.6898,-2.2932,-.778;-.3904,1.4619,.1774;-1.362,-.4845,.2528;2.5015,.0889,2.2878;3.2803,-.5629,2.7309;2.9836,.7651,1.5704;2.0867,.7062,3.1091;.868,-1.6301,2.5582;.13,-2.2632,2.0458;1.6294,-2.2962,3.0102;.3513,-1.1119,3.3897;3.4032,-1.2194,-.4115;3.5344,-.2909,-.9854;4.4024,.2418,-.5479;3.8085,-.5777,-2.0194;2.7708,1.5632,-2.7493;2.5587,1.7542,-1.6783;3.426,2.3122,-1.2728;1.6849,2.4138,-1.6245;-.2579,-2.899,-1.6799;-.7706,-3.7614,-1.2087;-1.022,-2.1775,-1.9882;.2404,-3.2802,-2.5928;1.1525,-4.1501,.1226;1.6555,-3.2708,-.327;2.276,-3.6465,-1.1641;2.3278,-2.8495,.4327;-.2206,2.8963,.2207;-.0766,3.2755,-.8153;1.0279,3.2371,1.0265;1.9009,2.6822,.66;1.2517,4.3135,.9733;.8776,2.9626,2.0823;-1.4249,3.6331,.7993;-1.219,4.7133,.8296;-2.3355,3.4863,.2017;-1.6277,3.2989,1.8295;-4.2501,-2.3351,.0335;-3.5505,-1.559,-.3133;-4.1035,-.609,-.3675;-3.2312,-1.8229,-1.3301;-2.3631,-1.4541,.6422;-1.8481,-2.4301,.6351;-2.8524,-1.2042,2.0705;-2.0065,-1.1437,2.7692;-3.4138,-.2586,2.1376;-3.5246,-2.0104,2.4029;-2.4784,1.3119,.6907;-1.6035,.8586,.2056;-.244,.3853,-2.5507;.258,1.3536,-2.6017;.2262,-.4042,-3.1485;-1.6289,.3818,-2.409;-2.1469,-.5568,-2.6419;-2.3802,1.3526,-1.7518;-2.0178,2.3849,-1.7383;-3.468,1.2444,-1.7133;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</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">-961.63407987</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2361.14455652</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3322.77863639</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6018.71017852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2695.93154213</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1875.23929281</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">913.60521294</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05257070</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000010849510</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000010849510</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000021699021</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-101.149622560875</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.104806587944</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-107.254429148819</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079478778</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">481.46</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-961.71355865</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53397367</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02686563</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-961.14988681</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02969818</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53397367</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.56367184</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.14988681</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.14894260</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.04739365</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01632336</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08481415</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.14894260</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08481415</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-961.23375675</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.47980190</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079569018</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079642636</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079703306</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079753925</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079795247</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079830287</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079859395</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079884783</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079906994</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079926608</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079944016</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079959199</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079970197</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079980415</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987230</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079992656</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079995781</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079995003</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079994259</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987231</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079971068</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987301</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079990061</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987285</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079999550</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079996051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079985262</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079996549</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079977064</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079992201</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987801</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987735</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079990649</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987208</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="516">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</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="516"
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                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079990830</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015490576</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-74.74780 75.24596 0.49816 38.84485 -39.21724 -0.37239 16.22111 -15.49136 0.72975</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.95884</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.43717</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
