<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="2.669077" y3="2.206046" z3="-0.838334"/>
                  <atom elementType="C" id="a2" x3="2.270466" y3="2.239945" z3="0.494174"/>
                  <atom elementType="C" id="a3" x3="0.987841" y3="1.783421" z3="0.843511"/>
                  <atom elementType="C" id="a4" x3="0.147875" y3="1.198546" z3="-0.135011"/>
                  <atom elementType="C" id="a5" x3="0.544294" y3="1.264996" z3="-1.481253"/>
                  <atom elementType="C" id="a6" x3="1.802057" y3="1.748226" z3="-1.837796"/>
                  <atom elementType="Pd" id="a7" x3="-1.111192" y3="-0.473268" z3="0.191288"/>
                  <atom elementType="C" id="a8" x3="-1.547958" y3="1.888579" z3="0.733355"/>
                  <atom elementType="H" id="a9" x3="-0.125356" y3="0.882186" z3="-2.255967"/>
                  <atom elementType="H" id="a10" x3="2.113678" y3="1.759892" z3="-2.885385"/>
                  <atom elementType="H" id="a11" x3="3.664989" y3="2.568194" z3="-1.10683"/>
                  <atom elementType="H" id="a12" x3="2.925553" y3="2.671682" z3="1.256033"/>
                  <atom elementType="P" id="a13" x3="0.558207" y3="-2.030638" z3="0.039013"/>
                  <atom elementType="C" id="a14" x3="0.245257" y3="-3.339998" z3="-1.193467"/>
                  <atom elementType="C" id="a15" x3="2.24994" y3="-1.489611" z3="-0.394302"/>
                  <atom elementType="C" id="a16" x3="0.815148" y3="-2.937695" z3="1.601309"/>
                  <atom elementType="N" id="a17" x3="0.416769" y3="1.971185" z3="2.071215"/>
                  <atom elementType="H" id="a18" x3="0.911186" y3="2.445064" z3="2.808584"/>
                  <atom elementType="C" id="a19" x3="-1.00835" y3="1.765517" z3="2.144875"/>
                  <atom elementType="N" id="a20" x3="-2.550565" y3="1.08331" z3="0.380044"/>
                  <atom elementType="O" id="a21" x3="-3.05372" y3="1.521673" z3="-0.821337"/>
                  <atom elementType="C" id="a22" x3="-3.983504" y3="0.612026" z3="-1.355103"/>
                  <atom elementType="H" id="a23" x3="-4.784009" y3="0.384048" z3="-0.63438"/>
                  <atom elementType="H" id="a24" x3="-4.397969" y3="1.104163" z3="-2.245504"/>
                  <atom elementType="H" id="a25" x3="-3.488594" y3="-0.331806" z3="-1.639351"/>
                  <atom elementType="H" id="a26" x3="-1.28269" y3="0.767408" z3="2.536874"/>
                  <atom elementType="H" id="a27" x3="-1.469431" y3="2.519625" z3="2.804666"/>
                  <atom elementType="H" id="a28" x3="-1.537273" y3="2.888495" z3="0.274461"/>
                  <atom elementType="I" id="a29" x3="-2.859865" y3="-2.425574" z3="0.679591"/>
                  <atom elementType="H" id="a30" x3="2.257557" y3="-1.049458" z3="-1.400457"/>
                  <atom elementType="H" id="a31" x3="2.930655" y3="-2.35458" z3="-0.369157"/>
                  <atom elementType="H" id="a32" x3="2.600482" y3="-0.722278" z3="0.310126"/>
                  <atom elementType="H" id="a33" x3="0.205678" y3="-2.888989" z3="-2.19563"/>
                  <atom elementType="H" id="a34" x3="-0.730717" y3="-3.795939" z3="-0.976009"/>
                  <atom elementType="H" id="a35" x3="1.04053" y3="-4.10041" z3="-1.164295"/>
                  <atom elementType="H" id="a36" x3="1.5690" y3="-3.729331" z3="1.473366"/>
                  <atom elementType="H" id="a37" x3="-0.145703" y3="-3.371823" z3="1.911412"/>
                  <atom elementType="H" id="a38" x3="1.150658" y3="-2.23283" z3="2.375672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
               </bondArray>
               <formula concise="C12H20IN2OPPd">
                  <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.43943099999996</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C9H11N2O.C3H9P.HI.Pd/c1-12-11-8-7-10-9-5-3-2-4-6-9;1-4(2)3;;/h2-5,8,10H,7H2,1H3;1-3H3;1H;/q-1;;;+2/p-1/rC12H20IN2OPPd/c1-16-15-10-9-14-11-7-5-6-8-12(11)18(15,13)17(2,3)4/h5-8,10,14H,9H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.6691,2.206,-.8383;2.2705,2.2399,.4942;.9878,1.7834,.8435;.1479,1.1985,-.135;.5443,1.265,-1.4813;1.8021,1.7482,-1.8378;-1.1112,-.4733,.1913;-1.548,1.8886,.7334;-.1254,.8822,-2.256;2.1137,1.7599,-2.8854;3.665,2.5682,-1.1068;2.9256,2.6717,1.256;.5582,-2.0306,.039;.2453,-3.34,-1.1935;2.2499,-1.4896,-.3943;.8151,-2.9377,1.6013;.4168,1.9712,2.0712;.9112,2.4451,2.8086;-1.0084,1.7655,2.1449;-2.5506,1.0833,.38;-3.0537,1.5217,-.8213;-3.9835,.612,-1.3551;-4.784,.384,-.6344;-4.398,1.1042,-2.2455;-3.4886,-.3318,-1.6394;-1.2827,.7674,2.5369;-1.4694,2.5196,2.8047;-1.5373,2.8885,.2745;-2.8599,-2.4256,.6796;2.2576,-1.0495,-1.4005;2.9307,-2.3546,-.3692;2.6005,-.7223,.3101;.2057,-2.889,-2.1956;-.7307,-3.7959,-.976;1.0405,-4.1004,-1.1643;1.569,-3.7293,1.4734;-.1457,-3.3718,1.9114;1.1507,-2.2328,2.3757;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1153</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-28_nebtsh_5_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">385</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2099.1442224421 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">2.592e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.032 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">0.232 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.496 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">1153</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-28_nebtsh_5_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">385</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2096.1124640763 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">2.517e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.032 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">0.221 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.505 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX NEB-TS TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 10 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">nimages 5</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "reaction-28_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">3700</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="C" id="a1" x3="2.680388" y3="2.201731" z3="-0.836672"/>
                        <atom elementType="C" id="a2" x3="2.28032" y3="2.221224" z3="0.495714"/>
                        <atom elementType="C" id="a3" x3="0.99655" y3="1.763243" z3="0.838024"/>
                        <atom elementType="C" id="a4" x3="0.159106" y3="1.185541" z3="-0.146975"/>
                        <atom elementType="C" id="a5" x3="0.556785" y3="1.266111" z3="-1.491467"/>
                        <atom elementType="C" id="a6" x3="1.814107" y3="1.755714" z3="-1.841638"/>
                        <atom elementType="Pd" id="a7" x3="-1.112761" y3="-0.477638" z3="0.17664"/>
                        <atom elementType="C" id="a8" x3="-1.541618" y3="1.883322" z3="0.718054"/>
                        <atom elementType="H" id="a9" x3="-0.112681" y3="0.8922" z3="-2.270893"/>
                        <atom elementType="H" id="a10" x3="2.125544" y3="1.780542" z3="-2.888809"/>
                        <atom elementType="H" id="a11" x3="3.676071" y3="2.567993" z3="-1.10014"/>
                        <atom elementType="H" id="a12" x3="2.934799" y3="2.643219" z3="1.263541"/>
                        <atom elementType="P" id="a13" x3="0.558258" y3="-2.031063" z3="0.036071"/>
                        <atom elementType="C" id="a14" x3="0.265628" y3="-3.345033" z3="-1.196232"/>
                        <atom elementType="C" id="a15" x3="2.247227" y3="-1.471541" z3="-0.380874"/>
                        <atom elementType="C" id="a16" x3="0.805722" y3="-2.932342" z3="1.603413"/>
                        <atom elementType="N" id="a17" x3="0.423115" y3="1.94374" z3="2.066201"/>
                        <atom elementType="H" id="a18" x3="0.914376" y3="2.427308" z3="2.800013"/>
                        <atom elementType="C" id="a19" x3="-1.00563" y3="1.759198" z3="2.131168"/>
                        <atom elementType="N" id="a20" x3="-2.549502" y3="1.083658" z3="0.370148"/>
                        <atom elementType="O" id="a21" x3="-3.058943" y3="1.515413" z3="-0.829095"/>
                        <atom elementType="C" id="a22" x3="-4.019307" y3="0.617954" z3="-1.330586"/>
                        <atom elementType="H" id="a23" x3="-4.815704" y3="0.430759" z3="-0.593493"/>
                        <atom elementType="H" id="a24" x3="-4.433777" y3="1.100121" z3="-2.226147"/>
                        <atom elementType="H" id="a25" x3="-3.554742" y3="-0.345807" z3="-1.597184"/>
                        <atom elementType="H" id="a26" x3="-1.297125" y3="0.767261" z3="2.525553"/>
                        <atom elementType="H" id="a27" x3="-1.45961" y3="2.523632" z3="2.784174"/>
                        <atom elementType="H" id="a28" x3="-1.518832" y3="2.879055" z3="0.251217"/>
                        <atom elementType="I" id="a29" x3="-2.861536" y3="-2.433371" z3="0.653191"/>
                        <atom elementType="H" id="a30" x3="2.257807" y3="-1.030929" z3="-1.386777"/>
                        <atom elementType="H" id="a31" x3="2.941053" y3="-2.325648" z3="-0.347909"/>
                        <atom elementType="H" id="a32" x3="2.577752" y3="-0.697845" z3="0.326342"/>
                        <atom elementType="H" id="a33" x3="0.229179" y3="-2.895756" z3="-2.199268"/>
                        <atom elementType="H" id="a34" x3="-0.707962" y3="-3.80908" z3="-0.985184"/>
                        <atom elementType="H" id="a35" x3="1.067083" y3="-4.098728" z3="-1.160489"/>
                        <atom elementType="H" id="a36" x3="1.567823" y3="-3.71791" z3="1.486734"/>
                        <atom elementType="H" id="a37" x3="-0.154864" y3="-3.373856" z3="1.903987"/>
                        <atom elementType="H" id="a38" x3="1.125902" y3="-2.222392" z3="2.379647"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a34" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a35" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a15 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
                     </property>
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</formula>
</molecule>
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                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a34" order="S"/>
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                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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</formula>
</molecule>
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</formula>
</molecule>
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               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
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                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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                     <formula concise="C12H20IN2OPPd">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
               </module>
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                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
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                     </formula>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
               </module>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
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                        <bond atomRefs2="a13 a15" order="S"/>
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</formula>
</molecule>
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                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a13 a15" order="S"/>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
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                        <bond atomRefs2="a14 a35" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a15 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
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                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                     </property>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula concise="C12H20IN2OPPd">
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</formula>
</molecule>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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</formula>
</molecule>
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               <module cmlx:templateRef="geometry">
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</molecule>
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                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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                     <formula concise="C12H20IN2OPPd">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
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                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
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                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a35" order="S"/>
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                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
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                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
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</formula>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
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                        <bond atomRefs2="a16 a37" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
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                     <formula concise="C12H20IN2OPPd">
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</formula>
</molecule>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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</formula>
</molecule>
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               <module cmlx:templateRef="geometry">
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                        <atom elementType="H" id="a35" x3="1.331611" y3="-3.884482" z3="-1.344825"/>
                        <atom elementType="H" id="a36" x3="1.502996" y3="-3.91293" z3="1.419108"/>
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                        <atom elementType="H" id="a38" x3="0.818061" y3="-2.613035" z3="2.454624"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a34" order="S"/>
                        <bond atomRefs2="a14 a35" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a15 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
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                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a13 a16" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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</formula>
</molecule>
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               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
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                        <bond atomRefs2="a13 a15" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
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</formula>
</molecule>
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                        <bond atomRefs2="a4 a7" order="S"/>
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                        <bond atomRefs2="a5 a9" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</molecule>
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</formula>
</molecule>
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</formula>
</molecule>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
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                        <bond atomRefs2="a13 a15" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
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</formula>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
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                        <bond atomRefs2="a3 a4" order="S"/>
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                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
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                        <bond atomRefs2="a17 a18" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</molecule>
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</molecule>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a6" order="S"/>
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                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a13 a15" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
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                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a35" order="S"/>
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                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
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                        <bond atomRefs2="a17 a18" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula concise="C12H20IN2OPPd">
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</formula>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</molecule>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a20" order="S"/>
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</formula>
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                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="H" id="a35" x3="1.352504" y3="-3.85498" z3="-1.359465"/>
                        <atom elementType="H" id="a36" x3="1.495917" y3="-3.92951" z3="1.405806"/>
                        <atom elementType="H" id="a37" x3="-0.295255" y3="-3.750365" z3="1.572783"/>
                        <atom elementType="H" id="a38" x3="0.794223" y3="-2.650628" z3="2.456135"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a34" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a35" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a15 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
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</formula>
</molecule>
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                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
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                        <bond atomRefs2="a13 a15" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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                        <scalar units="unit:dalton">452.43943099999996</scalar>
                     </property>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
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                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
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                        <bond atomRefs2="a14 a34" order="S"/>
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                        <bond atomRefs2="a22 a25" order="S"/>
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                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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</formula>
</molecule>
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</formula>
</molecule>
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                        <bond atomRefs2="a5 a9" order="S"/>
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                        <bond atomRefs2="a7 a20" order="S"/>
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</formula>
</molecule>
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                        <atom elementType="I" id="a29" x3="-2.832587" y3="-2.517919" z3="0.509285"/>
                        <atom elementType="H" id="a30" x3="2.442792" y3="-0.70998" z3="-0.757883"/>
                        <atom elementType="H" id="a31" x3="3.0443" y3="-2.214178" z3="0.024711"/>
                        <atom elementType="H" id="a32" x3="2.498873" y3="-0.819466" z3="1.014948"/>
                        <atom elementType="H" id="a33" x3="0.610537" y3="-2.482468" z3="-2.255529"/>
                        <atom elementType="H" id="a34" x3="-0.436249" y3="-3.622343" z3="-1.364305"/>
                        <atom elementType="H" id="a35" x3="1.354505" y3="-3.852155" z3="-1.360743"/>
                        <atom elementType="H" id="a36" x3="1.495384" y3="-3.930812" z3="1.40455"/>
                        <atom elementType="H" id="a37" x3="-0.296041" y3="-3.752802" z3="1.570036"/>
                        <atom elementType="H" id="a38" x3="0.792012" y3="-2.653939" z3="2.456195"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a29" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a19" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a34" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a35" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a15 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a16 a36" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a37" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                     </bondArray>
                     <formula concise="C12H20IN2OPPd">
                        <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">452.43943099999996</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C9H11N2O.C3H9P.HI.Pd/c1-12-11-8-7-10-9-5-3-2-4-6-9;1-4(2)3;;/h2-5,8,10H,7H2,1H3;1-3H3;1H;/q-1;;;+2/p-1/rC12H20IN2OPPd/c1-16-15-10-9-14-11-7-5-6-8-12(11)18(15,13)17(2,3)4/h5-8,10,14H,9H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.69,2.1485,-.9767;2.3035,2.2105,.3581;1.0364,1.736,.732;.2038,1.1017,-.2185;.583,1.1348,-1.569;1.8246,1.6407,-1.9525;-1.0823,-.5285,.1956;-1.506,1.8518,.5952;-.092,.7245,-2.3258;2.1205,1.6365,-3.0037;3.6708,2.5338,-1.2665;2.9593,2.6679,1.1043;.6135,-2.05,.1222;.5383,-3.1134,-1.3578;2.3164,-1.3915,.0947;.6634,-3.2195,1.5221;.4776,1.9419,1.9687;.9303,2.5928,2.5933;-.9649,1.8319,2.0143;-2.5265,1.0375,.3311;-3.0832,1.3754,-.8765;-4.3087,.7044,-1.0639;-5.0371,.9911,-.2878;-4.672,1.0196,-2.0507;-4.167,-.3881,-1.0395;-1.3056,.8954,2.4908;-1.3903,2.6726,2.5882;-1.4696,2.7979,.0372;-2.8326,-2.5179,.5093;2.4428,-.71,-.7579;3.0443,-2.2142,.0247;2.4989,-.8195,1.0149;.6105,-2.4825,-2.2555;-.4362,-3.6223,-1.3643;1.3545,-3.8522,-1.3607;1.4954,-3.9308,1.4045;-.296,-3.7528,1.57;.792,-2.6539,2.4562;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.575769832747</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.576573521257</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.577189138123</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.577634459169</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.577988116652</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.578282044606</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.578528529883</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.578728789855</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.578878640278</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.578967834583</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579032142133</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579066978356</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579088016201</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579101959916</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579108912866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579127239045</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579123793981</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579150334748</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579149667709</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579137928567</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579158209263</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579135917820</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579185286573</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579195847243</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579204009044</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579206328422</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579206335305</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579210160889</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579196880312</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579216745954</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579221365814</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579224941192</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579231865973</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579234379680</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579237734445</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579243585599</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579231060366</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579248974136</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579253706628</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579262790879</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579265675017</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579274555074</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579278731041</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579287444805</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579295346077</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579291109053</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579295802215</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579294849995</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579295650660</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579296915625</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579298199633</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579299447933</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579300659899</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579301850468</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579302993960</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579304100825</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579305186324</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579306224659</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579307270064</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579308254072</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579309224888</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579310151477</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579311059975</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579311926211</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579312783658</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579313596818</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579314389934</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579315143160</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579315898423</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579316609691</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579317323296</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579317982808</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579318637443</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579319234716</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579319859459</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579320423688</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579321005422</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579321520229</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579322057724</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579322540952</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579323043444</scalar>
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               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579323513814</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579323941391</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579324397060</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579324808966</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579325201812</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579325579823</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579325951518</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579326306641</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579326631485</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579326967767</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579327286250</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579327579946</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579327857651</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579328145431</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579328401134</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579328656570</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579328893300</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579329117449</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579329336010</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579329555957</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579329734489</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579329926139</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579330110174</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579330295496</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579330457189</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579330620140</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579330781383</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579330928396</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331068239</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331194619</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331320455</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331447383</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331566162</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331669626</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331784238</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331879772</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579331975237</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579332074824</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <atom elementType="H" id="a35" x3="1.354698" y3="-3.851882" z3="-1.360865"/>
                  <atom elementType="H" id="a36" x3="1.495335" y3="-3.930933" z3="1.40443"/>
                  <atom elementType="H" id="a37" x3="-0.296115" y3="-3.753035" z3="1.569773"/>
                  <atom elementType="H" id="a38" x3="0.791799" y3="-2.654253" z3="2.4562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
               </bondArray>
               <formula concise="C12H20IN2OPPd">
                  <atomArray count="12 20 1 2 1 1 1" elementType="C H I N O P Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.43943099999996</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C9H11N2O.C3H9P.HI.Pd/c1-12-11-8-7-10-9-5-3-2-4-6-9;1-4(2)3;;/h2-5,8,10H,7H2,1H3;1-3H3;1H;/q-1;;;+2/p-1/rC12H20IN2OPPd/c1-16-15-10-9-14-11-7-5-6-8-12(11)18(15,13)17(2,3)4/h5-8,10,14H,9H2,1-4H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.69,2.1484,-.9768;2.3035,2.2104,.358;1.0364,1.736,.7319;.2038,1.1016,-.2185;.5829,1.1346,-1.5691;1.8245,1.6405,-1.9526;-1.0823,-.5285,.1956;-1.5059,1.8518,.5952;-.0921,.7243,-2.3258;2.1204,1.6363,-3.0038;3.6708,2.5337,-1.2667;2.9593,2.6679,1.1041;.6135,-2.05,.1223;.5385,-3.1132,-1.3579;2.3164,-1.3914,.0951;.6633,-3.2197,1.522;.4777,1.942,1.9686;.9304,2.5929,2.5932;-.9648,1.832,2.0143;-2.5265,1.0375,.3311;-3.0832,1.3754,-.8765;-4.3088,.7044,-1.0638;-5.0372,.9912,-.2877;-4.6722,1.0196,-2.0506;-4.1671,-.3881,-1.0393;-1.3055,.8955,2.4908;-1.3902,2.6728,2.5881;-1.4696,2.7979,.0371;-2.8325,-2.518,.5091;2.4429,-.7098,-.7574;3.0443,-2.2141,.025;2.4987,-.8195,1.0154;.6108,-2.4821,-2.2555;-.4361,-3.6221,-1.3646;1.3547,-3.8519,-1.3609;1.4953,-3.9309,1.4044;-.2961,-3.753,1.5698;.7918,-2.6543,2.4562;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4</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">-1419.51993593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2099.14422244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3518.66415837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-6282.87063685</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2764.20647848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-2567.25854772</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1147.73861178</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.23679723</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">85.999977763723</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">85.999977763723</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">171.999955527446</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-109.371154275914</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-6.343994842366</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-115.715149118279</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055833900</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">472.58</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1419.57576983</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.30500315</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01868136</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">-1419.24925277</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02151391</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.30500315</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32651706</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1419.24925277</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1419.24830856</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">0.03361087</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01641556</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02107076</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07109719</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1419.24830856</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.07109719</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1419.31940576</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.25636408</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055915153</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055970163</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055987893</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055988342</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055975848</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055950499</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055912687</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055865747</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055825921</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055792633</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055773713</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055761795</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055756616</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055756749</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055752012</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055742280</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055738233</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055708789</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055702918</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055694942</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055684128</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055723326</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055723739</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055741064</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055729175</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055743438</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055709922</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055728940</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055727762</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055724917</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055715617</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055724011</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055724699</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055722206</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055724405</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055698936</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055722912</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055726932</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055730976</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055733381</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055734580</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055740056</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055741078</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055752806</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055751281</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055747403</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055745952</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055745106</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055745421</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055746011</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055746552</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055747134</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055747703</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055748283</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055748865</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055749452</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055750039</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055750627</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055751219</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055751809</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055752401</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055752994</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055753582</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055754177</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055754764</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055755356</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055755938</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055756521</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055757096</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055757678</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055758245</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055758815</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055759373</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055759931</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055760480</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055761026</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055761561</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055762095</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055762621</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055763140</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055763654</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055764159</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055764660</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055765147</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055765630</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055766103</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055766569</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055767024</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055767476</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055767918</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055768351</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055768779</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055769198</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055769607</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055770007</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055770404</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055770792</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055771172</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055771544</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055771909</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055772266</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055772604</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055772946</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055773280</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055773608</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055773930</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055774246</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055774553</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055774852</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055775148</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055775436</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055775719</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055775995</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055776266</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055776530</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055776790</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055777043</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055777291</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="385">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="385">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</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="385" units="nonsi:electronvolt">-2101.7165 -523.8259 -393.0329 -392.4077 -280.4568 -279.9493 -279.9131 -279.2833 -278.9654 -278.8867 -278.8031 -278.7353 -278.7041 -278.7030 -278.6399 -278.5492 -185.6999 -180.7926 -131.6175 -131.4239 -131.4053 -130.1790 -130.1763 -130.1246 -95.3362 -59.4009 -59.2102 -58.4998 -50.7090 -50.6593 -50.6462 -50.4800 -50.4794 -30.4456 -26.7929 -24.4002 -23.6382 -21.8098 -21.1025 -20.7151 -20.0316 -19.5151 -19.4635 -18.2846 -17.4916 -17.2169 -16.5682 -16.3141 -15.4270 -15.2187 -14.8475 -13.9434 -13.5315 -13.4164 -12.9719 -12.7911 -12.4603 -12.3214 -12.3154 -12.2512 -12.0849 -11.7869 -11.5934 -11.5345 -11.0969 -11.0801 -10.9920 -10.6120 -10.5367 -10.1366 -9.9038 -9.8881 -9.6949 -9.0542 -8.8533 -8.7238 -8.1569 -7.8081 -7.6620 -7.5072 -6.9834 -6.7085 -6.2019 -5.7975 -5.7592 -5.6039 -1.5540 -0.6749 -0.0403 0.6237 1.0668 1.2298 1.6338 1.8419 2.0633 2.2810 2.3605 2.4909 2.6587 2.9222 3.1234 3.3941 3.5395 3.6155 3.7741 3.8256 3.9998 4.0987 4.1473 4.2576 4.3161 4.3651 4.5183 4.6332 4.8812 5.0206 5.1328 5.5897 5.6938 5.9666 6.4987 6.7940 7.4405 7.6196 7.7578 8.1634 8.3244 8.8873 8.9141 9.0329 9.5386 9.7270 9.9275 10.0652 10.3306 10.7134 10.7607 11.0127 11.4018 11.8548 11.9944 12.3999 12.6005 12.7483 13.0549 13.0771 13.2493 13.5248 13.6662 13.7259 13.7708 13.9185 14.3082 14.3728 14.6631 14.7303 15.0877 15.2049 15.4187 15.5958 15.8426 16.0836 16.3716 16.4000 16.4916 16.8718 16.9302 17.1260 17.3526 17.4822 17.7176 17.7629 17.8624 18.0310 18.0943 18.4481 18.5232 18.6128 18.6555 18.8062 18.9599 19.0303 19.1533 19.2568 19.4830 19.5623 19.7833 19.8312 19.8721 20.1715 20.2778 20.4955 20.7605 20.8909 20.9271 21.0892 21.3658 21.5512 21.7406 22.0833 22.1707 22.6049 22.7238 23.0033 23.3339 23.5636 23.6534 24.0342 24.0783 24.9071 25.3239 25.4280 25.6086 25.9933 26.2471 26.9173 27.4986 28.2639 28.4116 28.6805 28.9955 29.3999 29.9450 30.0596 30.2169 30.5718 31.5244 31.8652 32.4875 32.8756 33.1232 33.3588 33.6962 33.9667 34.3148 34.6750 35.0242 35.2016 35.9514 36.4754 36.7772 37.6472 38.5834 38.8024 39.2305 40.0152 40.4841 40.6665 41.4163 41.5327 41.5622 41.9192 42.1207 42.2020 42.5500 42.9323 43.2832 44.9226 45.6632 46.0187 46.4478 46.6123 47.0588 47.3108 47.4109 47.5925 48.0254 48.1169 48.2216 48.2936 48.6322 48.7538 48.9403 49.0529 49.2082 49.3723 49.6494 49.9721 50.0338 50.4482 50.5452 51.0308 51.3679 52.0841 52.2618 52.4957 52.6563 52.7989 52.9861 53.2206 53.3332 53.4086 53.5324 53.6276 53.9163 54.0312 54.5248 54.9918 55.1371 55.4210 55.7956 55.9544 56.4311 57.1716 58.3995 59.0006 59.0509 59.6855 59.7774 60.2410 60.4269 60.9249 61.1947 61.5712 61.6330 61.7999 62.0830 62.9275 63.4900 63.7883 63.9269 64.0336 64.4137 65.0780 65.6038 65.7529 66.1376 66.2160 66.3600 66.4098 66.4254 66.5560 66.8997 66.9698 67.4551 67.6449 67.9804 68.3678 69.0123 69.7094 70.7583 70.9504 71.2325 72.3724 72.9912 73.3538 73.5767 74.3274 74.3615 74.4953 74.5691 75.1571 75.5821 76.3386 77.3495 77.6018 77.8336 78.1620 78.4914 79.1768 79.5514 79.5826 79.9274 80.1907 80.3345 80.4765 80.6235 80.8380 81.1035 82.7330 83.2355 83.9355 84.4138 85.4334 87.9166 88.6974 92.6117 93.9963 98.0919 101.3483 512.2731 515.8827 517.7553 1405.2396 1530.6546</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.055777533</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1419.579332164755</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">160.27652 -158.02475 2.25177 136.81860 -135.55986 1.25875 -28.63679 28.84866 0.21187</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.58839</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.57918</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
