<?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/>
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                        z3="-2.756003"/>
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                        z3="0.481879"/>
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                        z3="-1.508132"/>
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                        z3="-1.793728"/>
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                        x3="-2.752252"
                        y3="1.52906"
                        z3="-2.694078"/>
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                        y3="2.635567"
                        z3="1.655654"/>
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                        y3="3.730377"
                        z3="1.787895"/>
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                        z3="1.916293"/>
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                        z3="2.341568"/>
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                        x3="1.685039"
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                        z3="-2.201185"/>
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                        y3="0.521547"
                        z3="0.98731"/>
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                        id="a36"
                        x3="4.19355"
                        y3="0.957935"
                        z3="1.964225"/>
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                        x3="1.703005"
                        y3="-3.092783"
                        z3="0.201191"/>
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                        id="a38"
                        x3="0.796399"
                        y3="-3.709129"
                        z3="0.1506"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.938858"
                        y3="-2.923182"
                        z3="1.252889"/>
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                        id="a40"
                        x3="2.542173"
                        y3="-3.65824"
                        z3="-0.237383"/>
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                        y3="-2.193129"
                        z3="-1.920759"/>
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                        y3="-1.299454"
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                        x3="0.23914"
                        y3="-2.770056"
                        z3="-1.934474"/>
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                        y3="-2.824509"
                        z3="-2.368186"/>
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                        x3="0.120655"
                        y3="-0.007887"
                        z3="0.103428"/>
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                        id="a46"
                        x3="-1.723083"
                        y3="-2.254531"
                        z3="1.345078"/>
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                        id="a47"
                        x3="-2.019681"
                        y3="-3.152923"
                        z3="0.160081"/>
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                        x3="-1.786606"
                        y3="-0.828305"
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                        x3="-3.355454"
                        y3="-2.805962"
                        z3="-0.478431"/>
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                        x3="-3.406192"
                        y3="-1.320711"
                        z3="-0.804159"/>
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                        id="a51"
                        x3="-3.103088"
                        y3="-0.489624"
                        z3="0.425708"/>
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                        id="a52"
                        x3="-1.429859"
                        y3="0.026278"
                        z3="2.120209"/>
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                        id="a53"
                        x3="-0.728764"
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                        x3="-2.450114"
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                        z3="-1.192983"/>
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                        id="a65"
                        x3="-1.747475"
                        y3="-0.399855"
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               <bondArray>
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                  <bond atomRefs2="a1 a20" order="S"/>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
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                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a54" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a65" order="S"/>
               </bondArray>
               <formula concise="C24H37N3Sc">
                  <atomArray count="24 37 3 1" elementType="C H N Sc"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.23280999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C9H12N.C6H12N.Sc.H/c2*1-8-6-4-5-7-9(8)10(2)3;1-7-5-3-2-4-6-7;;/h2*4-7H,1H2,2-3H3;1-6H2;;/rC24H36N3Sc.H/c1-21-13-7-9-15-23(21)25(2,3)28(20-27(28)17-11-6-12-18-27)19-22-14-8-10-16-24(22)26(28,4)5;/h7-10,13-16H,1,6,11-12,17-20H2,2-5H3;">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
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                        <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>
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                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
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                     <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>
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                     </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-1_idppts_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">1</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">222</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">594</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3398.0500062331 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">2.158e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.053 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">0.024 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.087 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">1819</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-1_idppts_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">1</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">222</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">594</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3438.0218479408 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">2.121e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.052 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">0.024 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.078 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</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 Fast-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-1_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="N"
                              id="a1"
                              x3="0.68045"
                              y3="2.244138"
                              z3="0.275709"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.493567"
                              y3="-1.834733"
                              z3="-0.532737"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.237964"
                              y3="0.770468"
                              z3="-1.950276"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.749236"
                              y3="1.103352"
                              z3="-2.301853"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.750746"
                              y3="0.223299"
                              z3="-2.751573"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.085113"
                              y3="1.802819"
                              z3="-1.349459"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.667395"
                              y3="2.500776"
                              z3="-0.181272"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.530414"
                              y3="3.38229"
                              z3="0.483974"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.192918"
                              y3="3.917945"
                              z3="1.37148"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.823091"
                              y3="3.581589"
                              z3="0.021325"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.489183"
                              y3="4.267822"
                              z3="0.547618"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.256275"
                              y3="2.913509"
                              z3="-1.129786"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-4.26774"
                              y3="3.078059"
                              z3="-1.507928"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-2.40614"
                              y3="2.043526"
                              z3="-1.791541"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.748384"
                              y3="1.527704"
                              z3="-2.69182"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.953351"
                              y3="2.6364"
                              z3="1.658477"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.917513"
                              y3="3.731479"
                              z3="1.788183"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.966084"
                              y3="2.30632"
                              z3="1.918934"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.234497"
                              y3="2.174511"
                              z3="2.345239"/>
                        <atom elementType="C"
                              id="a20"
                              x3="1.687518"
                              y3="2.874557"
                              z3="-0.595248"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.450923"
                              y3="2.708213"
                              z3="-1.650505"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.677455"
                              y3="2.454366"
                              z3="-0.377789"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.706046"
                              y3="3.962961"
                              z3="-0.417912"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.998215"
                              y3="-0.571916"
                              z3="2.064936"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.231399"
                              y3="0.152773"
                              z3="2.85848"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.122701"
                              y3="-1.570878"
                              z3="2.509309"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.858126"
                              y3="-0.342741"
                              z3="0.876204"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.611707"
                              y3="-0.924643"
                              z3="-0.39742"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.434721"
                              y3="-0.604402"
                              z3="-1.48795"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.250247"
                              y3="-1.04904"
                              z3="-2.46462"/>
                        <atom elementType="C"
                              id="a31"
                              x3="4.506161"
                              y3="0.265503"
                              z3="-1.341625"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.138708"
                              y3="0.495456"
                              z3="-2.201025"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.777341"
                              y3="0.827567"
                              z3="-0.093612"/>
                        <atom elementType="H"
                              id="a34"
                              x3="5.627611"
                              y3="1.50031"
                              z3="0.037169"/>
                        <atom elementType="C"
                              id="a35"
                              x3="3.960364"
                              y3="0.529097"
                              z3="0.986094"/>
                        <atom elementType="H"
                              id="a36"
                              x3="4.182664"
                              y3="0.967478"
                              z3="1.962581"/>
                        <atom elementType="C"
                              id="a37"
                              x3="1.700397"
                              y3="-3.092412"
                              z3="0.202916"/>
                        <atom elementType="H"
                              id="a38"
                              x3="0.792973"
                              y3="-3.707511"
                              z3="0.15158"/>
                        <atom elementType="H"
                              id="a39"
                              x3="1.935338"
                              y3="-2.919747"
                              z3="1.254542"/>
                        <atom elementType="H"
                              id="a40"
                              x3="2.539039"
                              y3="-3.658781"
                              z3="-0.235492"/>
                        <atom elementType="C"
                              id="a41"
                              x3="1.1719"
                              y3="-2.194855"
                              z3="-1.920994"/>
                        <atom elementType="H"
                              id="a42"
                              x3="1.027567"
                              y3="-1.301615"
                              z3="-2.535924"/>
                        <atom elementType="H"
                              id="a43"
                              x3="0.238656"
                              y3="-2.771966"
                              z3="-1.934061"/>
                        <atom elementType="H"
                              id="a44"
                              x3="1.959261"
                              y3="-2.826361"
                              z3="-2.366678"/>
                        <atom elementType="Sc"
                              id="a45"
                              x3="0.12233"
                              y3="-0.00901"
                              z3="0.106966"/>
                        <atom elementType="C"
                              id="a46"
                              x3="-1.722094"
                              y3="-2.257243"
                              z3="1.341368"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-2.022477"
                              y3="-3.155655"
                              z3="0.156921"/>
                        <atom elementType="N"
                              id="a48"
                              x3="-1.785036"
                              y3="-0.831482"
                              z3="0.984688"/>
                        <atom elementType="C"
                              id="a49"
                              x3="-3.359874"
                              y3="-2.8086"
                              z3="-0.479129"/>
                        <atom elementType="C"
                              id="a50"
                              x3="-3.410273"
                              y3="-1.323093"
                              z3="-0.804959"/>
                        <atom elementType="C"
                              id="a51"
                              x3="-3.103176"
                              y3="-0.49239"
                              z3="0.424251"/>
                        <atom elementType="C"
                              id="a52"
                              x3="-1.41792"
                              y3="0.025096"
                              z3="2.114932"/>
                        <atom elementType="H"
                              id="a53"
                              x3="-0.726888"
                              y3="-2.485598"
                              z3="1.755181"/>
                        <atom elementType="H"
                              id="a54"
                              x3="-2.447659"
                              y3="-2.455483"
                              z3="2.154791"/>
                        <atom elementType="H"
                              id="a55"
                              x3="-1.230242"
                              y3="-3.031783"
                              z3="-0.598498"/>
                        <atom elementType="H"
                              id="a56"
                              x3="-1.983285"
                              y3="-4.205823"
                              z3="0.484166"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-3.522508"
                              y3="-3.41785"
                              z3="-1.380599"/>
                        <atom elementType="H"
                              id="a58"
                              x3="-4.173196"
                              y3="-3.059307"
                              z3="0.223402"/>
                        <atom elementType="H"
                              id="a59"
                              x3="-2.680432"
                              y3="-1.085317"
                              z3="-1.598681"/>
                        <atom elementType="H"
                              id="a60"
                              x3="-4.398107"
                              y3="-1.030876"
                              z3="-1.191271"/>
                        <atom elementType="H"
                              id="a61"
                              x3="-3.115271"
                              y3="0.580445"
                              z3="0.194785"/>
                        <atom elementType="H"
                              id="a62"
                              x3="-3.867319"
                              y3="-0.666646"
                              z3="1.206592"/>
                        <atom elementType="H"
                              id="a63"
                              x3="-1.851091"
                              y3="1.030792"
                              z3="2.055501"/>
                        <atom elementType="H"
                              id="a64"
                              x3="0.306051"
                              y3="-0.496059"
                              z3="2.666334"/>
                        <atom elementType="H"
                              id="a65"
                              x3="-1.73791"
                              y3="-0.39681"
                              z3="3.077607"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a20" order="S"/>
                        <bond atomRefs2="a1 a45" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a41" order="S"/>
                        <bond atomRefs2="a2 a28" order="S"/>
                        <bond atomRefs2="a2 a37" order="S"/>
                        <bond atomRefs2="a2 a45" order="S"/>
                        <bond atomRefs2="a3 a45" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a45 a52" order="S"/>
                        <bond atomRefs2="a45 a48" order="S"/>
                        <bond atomRefs2="a46 a48" order="S"/>
                        <bond atomRefs2="a46 a53" order="S"/>
                        <bond atomRefs2="a46 a54" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a55" order="S"/>
                        <bond atomRefs2="a47 a56" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a52" order="S"/>
                        <bond atomRefs2="a49 a50" order="S"/>
                        <bond atomRefs2="a49 a58" order="S"/>
                        <bond atomRefs2="a49 a57" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a50 a60" order="S"/>
                        <bond atomRefs2="a50 a59" order="S"/>
                        <bond atomRefs2="a51 a62" order="S"/>
                        <bond atomRefs2="a51 a61" order="S"/>
                        <bond atomRefs2="a52 a63" order="S"/>
                        <bond atomRefs2="a52 a65" order="S"/>
                     </bondArray>
                     <formula concise="C24H37N3Sc">
                        <atomArray count="24 37 3 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">375.23280999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C9H12N.C6H12N.Sc.H/c2*1-8-6-4-5-7-9(8)10(2)3;1-7-5-3-2-4-6-7;;/h2*4-7H,1H2,2-3H3;1-6H2;;/rC24H36N3Sc.H/c1-21-13-7-9-15-23(21)25(2,3)28(20-27(28)17-11-6-12-18-27)19-22-14-8-10-16-24(22)26(28,4)5;/h7-10,13-16H,1,6,11-12,17-20H2,2-5H3;">
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364845799342</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364833086158</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364858852334</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364824106142</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364866311518</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364863004949</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364871301417</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364842591032</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364878653301</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364881574484</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364885017954</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364888875412</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364892030822</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364895981947</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364892738625</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364902595133</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364898823228</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364909633875</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364892999206</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364916057931</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364900511920</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364923567694</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364908232713</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364927282028</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364930018777</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364928620779</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364934784287</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364928321123</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364937347846</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364927582421</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364940670457</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364933236478</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364943175038</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364935486148</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364945367180</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364946493552</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364948022443</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364949304240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364950802434</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364951838660</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364935667362</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364953870400</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364954566088</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364955571987</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364956352622</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364957136082</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364957768846</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364958375495</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364958980148</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364959529077</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364960123230</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364960617896</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364961092843</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                        y3="-1.578739"
                        z3="2.303409"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.695772"
                        y3="-0.335406"
                        z3="0.876292"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.5424"
                        y3="-0.957276"
                        z3="-0.395489"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.427891"
                        y3="-0.656628"
                        z3="-1.442781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.307662"
                        y3="-1.138636"
                        z3="-2.412177"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.473006"
                        y3="0.234079"
                        z3="-1.25551"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.15696"
                        y3="0.448481"
                        z3="-2.078827"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.657174"
                        y3="0.833883"
                        z3="-0.00617"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.494297"
                        y3="1.51591"
                        z3="0.157864"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.780189"
                        y3="0.556276"
                        z3="1.02866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.938997"
                        y3="1.012154"
                        z3="2.009164"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.680564"
                        y3="-3.150636"
                        z3="0.167796"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.767593"
                        y3="-3.75993"
                        z3="0.142209"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.964833"
                        y3="-2.975138"
                        z3="1.209169"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.494828"
                        y3="-3.718159"
                        z3="-0.313159"/>
                  <atom elementType="C"
                        id="a41"
                        x3="1.140923"
                        y3="-2.22941"
                        z3="-1.950709"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.017315"
                        y3="-1.323839"
                        z3="-2.550921"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.199152"
                        y3="-2.792305"
                        z3="-1.974863"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.926932"
                        y3="-2.866163"
                        z3="-2.391627"/>
                  <atom elementType="Sc"
                        id="a45"
                        x3="0.232549"
                        y3="0.035678"
                        z3="0.159124"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-1.632562"
                        y3="-2.289722"
                        z3="1.292151"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-2.06131"
                        y3="-3.157788"
                        z3="0.12286"/>
                  <atom elementType="N"
                        id="a48"
                        x3="-1.668242"
                        y3="-0.859615"
                        z3="0.952736"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-3.430993"
                        y3="-2.750246"
                        z3="-0.403692"/>
                  <atom elementType="C"
                        id="a50"
                        x3="-3.453778"
                        y3="-1.257015"
                        z3="-0.701331"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-3.014151"
                        y3="-0.460139"
                        z3="0.510388"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.110701"
                        y3="-0.021217"
                        z3="2.008304"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.616551"
                        y3="-2.546488"
                        z3="1.628131"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.302969"
                        y3="-2.460238"
                        z3="2.158098"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.319588"
                        y3="-3.059482"
                        z3="-0.686628"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.052806"
                        y3="-4.212766"
                        z3="0.437433"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.68739"
                        y3="-3.334432"
                        z3="-1.300164"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.199654"
                        y3="-2.985146"
                        z3="0.352878"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.778716"
                        y3="-1.026173"
                        z3="-1.543931"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.459628"
                        y3="-0.92703"
                        z3="-1.002036"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-2.999211"
                        y3="0.615353"
                        z3="0.293301"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-3.71792"
                        y3="-0.618817"
                        z3="1.350853"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.610259"
                        y3="0.956991"
                        z3="2.01859"/>
                  <atom elementType="H"
                        id="a64"
                        x3="0.392982"
                        y3="-0.150512"
                        z3="2.043968"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.189146"
                        y3="-0.475826"
                        z3="3.00882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a64" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a64" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a54" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a65" order="S"/>
               </bondArray>
               <formula concise="C24H37N3Sc">
                  <atomArray count="24 37 3 1" elementType="C H N Sc"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">375.23280999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H13N.C9H12N.C6H12N.Sc/c2*1-8-6-4-5-7-9(8)10(2)3;1-7-5-3-2-4-6-7;/h4-7H,1-3H3;4-7H,1H2,2-3H3;1-6H2;/rC24H37N3Sc/c1-25(2)22-14-8-6-12-20(22)18-28(25,19-27(28)16-10-5-11-17-27)24(29-28)21-13-7-9-15-23(21)26(28,3)4/h6-9,12-15H,5,10-11,16-19,24H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,37,41,33,31,35,29,27,28,2;3,16,20,12,10,14,8,6,7,1;52,49,47,50,46,51,48;45/E:2*(2,3);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:65nN4N4CHHC3C3C3HC3HC3HC3HCHHHCHHHC5HHC3C3C3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHH2H/rB:;;s3;s3;s3;s1s6;s7;s8;s8;s10;s10;s12;s6s12;s14;s1;s16;s16;s16;s1;s20;s20;s20;;s24;s24;s24;s2s27;s28;s29;s29;s31;s31;s33;s27s33;s35;s2;s37;s37;s37;s2;s41;s41;s41;s1s2s3s24;;s46;s45s46;s47;s49;s48s50;s45s48;s46;s46;s47;s47;s49;s49;s50;s50;s51;s51;s52;s24s45;s52;/rC:.7127,2.3147,.3072;1.4529,-1.8896,-.5573;-.099,.7857,-1.936;.8827,1.1511,-2.2664;-.5782,.2152,-2.7417;-1.0028,1.7698,-1.3432;-.6423,2.4901,-.1669;-1.5645,3.3212,.4865;-1.2679,3.8764,1.3766;-2.8564,3.4563,.0014;-3.5652,4.1091,.5139;-3.2339,2.7677,-1.1586;-4.2435,2.8856,-1.5588;-2.3304,1.9428,-1.8045;-2.6286,1.4145,-2.7131;.9551,2.7456,1.6845;.8796,3.8415,1.7848;1.9746,2.4536,1.9655;.2459,2.2753,2.3759;1.6979,2.9768,-.5659;1.4739,2.7865,-1.6196;2.7039,2.6023,-.3378;1.6665,4.0668,-.4013;1.7321,-.5344,1.9849;2.0394,.0414,2.8678;1.609,-1.5787,2.3034;2.6958,-.3354,.8763;2.5424,-.9573,-.3955;3.4279,-.6566,-1.4428;3.3077,-1.1386,-2.4122;4.473,.2341,-1.2555;5.157,.4485,-2.0788;4.6572,.8339,-.0062;5.4943,1.5159,.1579;3.7802,.5563,1.0287;3.939,1.0122,2.0092;1.6806,-3.1506,.1678;.7676,-3.7599,.1422;1.9648,-2.9751,1.2092;2.4948,-3.7182,-.3132;1.1409,-2.2294,-1.9507;1.0173,-1.3238,-2.5509;.1992,-2.7923,-1.9749;1.9269,-2.8662,-2.3916;.2325,.0357,.1591;-1.6326,-2.2897,1.2922;-2.0613,-3.1578,.1229;-1.6682,-.8596,.9527;-3.431,-2.7502,-.4037;-3.4538,-1.257,-.7013;-3.0142,-.4601,.5104;-1.1107,-.0212,2.0083;-.6166,-2.5465,1.6281;-2.303,-2.4602,2.1581;-1.3196,-3.0595,-.6866;-2.0528,-4.2128,.4374;-3.6874,-3.3344,-1.3002;-4.1997,-2.9851,.3529;-2.7787,-1.0262,-1.5439;-4.4596,-.927,-1.002;-2.9992,.6154,.2933;-3.7179,-.6188,1.3509;-1.6103,.957,2.0186;.393,-.1505,2.044;-1.1891,-.4758,3.0088;/R:/0/N:16,20,37,41,49,12,33,10,31,47,50,14,35,8,29,46,51,3,52,6,27,7,28,24,1,2,48,45,64/E:(1,2)(3,4)(10,11)(16,17)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.5,25.4,26.4,27.4,28.7,29.2</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">-1859.19023036</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3398.05000623</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5257.24023660</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9265.65903361</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4008.41879701</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3704.35611389</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1845.16588353</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00760059</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">110.999899862109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">110.999899862109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">221.999799724217</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-145.561039681211</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.595064783511</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-153.156104464721</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.096850744</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">412.54</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1859.28708111</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.56666254</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02632138</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">-1858.69126465</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02915393</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.56666254</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.59581646</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1858.69126465</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1858.69032044</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">0.04577419</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01681383</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02087833</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08346635</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1858.69032044</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08346635</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1858.77378679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.51329432</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.096898081</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.096941668</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.096982433</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097020907</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097056484</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097088915</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097118325</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097144540</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097167525</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097186839</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097201992</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097212284</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097216929</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097215097</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097480611</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097467754</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097462111</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097458291</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097486013</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097466552</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097462978</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097462770</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097469086</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097468529</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097477331</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097474594</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097483093</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097474836</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097486413</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097482999</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097480051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097478389</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097478692</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097478414</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097478332</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097478134</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097478002</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097477835</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097477694</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097477541</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="594">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="594">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="594"
                            units="nonsi:electronvolt">-4409.0429 -484.7429 -400.3717 -400.3073 -400.2627 -396.3236 -396.0977 -395.8208 -283.0646 -282.5953 -282.5526 -282.5161 -282.4801 -282.4532 -282.4440 -282.1592 -282.1290 -281.9478 -281.9208 -281.9129 -281.8374 -281.7713 -281.7329 -281.6159 -281.5226 -281.4602 -281.3824 -281.3581 -281.3295 -281.1908 -281.1524 -280.2392 -60.6835 -38.5336 -38.4575 -38.3299 -30.0422 -29.7766 -29.5216 -27.0733 -26.6316 -25.3391 -24.9267 -24.3764 -24.2279 -24.1149 -23.7180 -23.1741 -22.9953 -22.5514 -22.1922 -21.7224 -21.4476 -20.9081 -20.6395 -20.1195 -19.9183 -19.4303 -19.3154 -18.8479 -18.6082 -17.8885 -17.4566 -17.1865 -17.0851 -16.8863 -16.6942 -16.6022 -16.5368 -16.3404 -16.1755 -15.8562 -15.7871 -15.6296 -15.5466 -15.3589 -15.2428 -15.1024 -15.0626 -14.9236 -14.6750 -14.5864 -14.5196 -14.4184 -14.3029 -14.1700 -14.1012 -13.9437 -13.9155 -13.6928 -13.4757 -13.4414 -13.3563 -13.2533 -13.1321 -12.8695 -12.8397 -12.7830 -12.4077 -12.2671 -12.0426 -11.9180 -11.7725 -11.3938 -11.1855 -10.8308 -10.6313 -10.2626 -9.9524 -8.8269 -8.5643 -3.9413 -3.7873 -3.6034 -3.4202 -3.1252 -2.3976 -2.1907 -2.0974 -2.0752 -1.5526 -1.1312 -0.9810 -0.7412 -0.6301 -0.5265 -0.3179 -0.2643 -0.1217 -0.0811 0.0808 0.1630 0.3347 0.4372 0.5342 0.6235 0.7484 0.7905 0.8868 0.9714 1.0708 1.1437 1.2023 1.3372 1.3890 1.4250 1.5095 1.5801 1.7231 1.7642 1.9084 1.9759 2.0669 2.1245 2.2533 2.3428 2.4118 2.6093 2.7292 2.8225 2.9788 3.1409 3.1651 3.3872 3.4457 3.5458 3.6286 3.8381 3.9433 4.0916 4.2553 4.3466 4.4729 4.6347 4.8832 5.0875 5.1296 5.2337 5.4682 5.6519 5.9245 5.9476 6.2286 6.4702 6.5651 6.7084 7.3154 7.6892 7.9801 8.1583 8.3374 8.4733 8.5901 8.7541 8.9099 8.9741 9.2790 9.3364 9.4965 9.5328 9.7417 9.8377 9.9302 10.1030 10.2072 10.3391 10.4887 10.8013 10.8902 11.0316 11.2715 11.3458 11.6265 11.6957 11.8129 11.9947 12.1348 12.2834 12.4904 12.7199 12.8089 12.9240 13.2249 13.3707 13.5389 13.5761 13.7638 13.9151 14.0799 14.2278 14.2578 14.3258 14.4695 14.6537 14.7451 14.7718 14.8196 14.8787 15.0822 15.1497 15.2040 15.2722 15.3724 15.4428 15.4777 15.5508 15.6542 15.6803 15.7930 15.8332 16.0004 16.0050 16.1124 16.2199 16.3391 16.4781 16.5319 16.5980 16.7103 16.7229 16.8206 16.8979 16.9327 17.0360 17.1448 17.2787 17.3771 17.4597 17.6042 17.6673 17.8767 17.8847 18.0455 18.1210 18.2546 18.3406 18.4105 18.5497 18.5849 18.6578 18.9201 19.0785 19.2504 19.4323 19.5408 19.6511 19.7658 19.8569 19.9652 20.1478 20.2670 20.3719 20.6058 20.7802 21.1374 21.3532 21.4474 21.5282 21.7883 22.0871 22.3656 22.5052 22.9033 23.0162 23.0955 23.2912 23.6339 23.6799 24.1624 24.2808 24.5197 24.8297 24.9861 25.1061 25.5119 25.8876 26.2153 26.4586 26.7494 26.9563 27.3760 27.4963 27.6562 28.0196 28.1757 28.1870 28.4158 28.5946 28.7223 28.8733 29.2037 29.7459 29.9346 30.1773 30.2383 30.5097 30.8073 30.8923 31.0604 31.2679 31.6045 31.9226 32.1114 32.2730 32.3614 32.5000 32.7286 32.7980 33.2604 33.5892 33.6463 34.0313 34.1415 34.3480 34.4957 35.3756 35.6828 36.5260 36.8141 37.1265 37.2196 37.6188 37.8438 38.2246 38.3729 38.5528 38.5596 38.8237 39.0799 39.1809 39.2820 39.5352 39.9148 40.0740 40.3722 40.6954 40.8459 40.9129 41.3116 41.6150 41.8069 42.1066 42.2868 42.5617 42.7930 43.0847 43.3178 43.3742 43.6442 43.8155 44.0609 44.1317 44.5828 44.6153 44.7040 44.8582 44.9772 45.0027 45.2561 45.3058 45.3542 45.4195 45.5688 45.6607 45.7720 45.9330 46.1111 46.2804 46.3099 46.3698 46.4525 46.6286 46.7092 46.7796 46.8533 46.9172 47.1432 47.3122 47.3337 47.3982 47.4463 47.6510 47.6828 47.8170 47.9220 48.0831 48.2009 48.2461 48.3517 48.5816 48.7970 48.8389 48.9444 49.0525 49.1267 49.2847 49.4043 49.5034 49.7987 49.9689 50.0845 50.1224 50.3233 50.5631 50.7603 50.8131 50.8545 51.0914 51.1441 51.2933 51.4815 51.5989 51.7455 52.0201 52.1938 52.2785 52.4166 52.8878 53.0357 53.3253 53.5302 53.6390 53.8067 53.8841 53.9761 54.2448 54.3711 54.6675 54.9668 55.0895 55.1625 55.3275 55.6776 56.0733 56.2038 56.4165 56.5530 56.7020 57.1157 57.2601 57.3585 57.5637 57.6381 57.7996 58.0079 58.2417 58.4340 58.6950 58.8740 59.0212 59.2171 59.5664 59.9501 60.0256 60.0548 60.2217 60.5287 60.6421 60.7481 60.9706 61.4004 61.9640 62.1191 62.3009 62.4672 62.5872 63.0460 63.4150 63.4505 63.8048 63.9090 64.2012 64.4159 64.6144 64.6474 64.9751 65.1108 65.5629 65.9359 66.0915 66.2545 66.5869 67.2518 67.3644 67.4651 67.7792 68.2472 68.4833 68.6810 68.8426 69.1679 69.2341 69.3187 69.4847 69.5656 69.8217 69.9728 70.2743 70.5204 70.8986 70.9518 71.1898 71.2292 71.5834 71.9998 72.0517 72.4630 72.5059 73.4869 73.9160 74.0322 74.8716 75.1891 75.2297 75.5414 75.6380 75.8061 75.9718 76.1010 76.6073 76.7805 76.8814 77.0177 77.1003 77.4831 77.5284 77.8796 78.5524 78.6478 78.9173 79.8050 80.0439 80.4446 80.5234 80.6636 80.8292 80.8929 81.1667 81.5210 81.7440 81.8775 82.2199 82.4090 82.5788 82.9655 83.2782 84.6552 84.7055 85.1162 85.4161 86.9782 87.4265 95.7147 96.0770</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.097477399</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1859.364961554984</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.82493 7.24855 0.42362 -10.30020 9.68238 -0.61782 2.82009 -2.22383 0.59626</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.95743</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.43360</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
