<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">4s1p 7s6p5d1f 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">2s1p 6s3p2d1f 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="15">1 2 3 4 1 4 1 1 1 1 1 1 1 1 1</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pt</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pt</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pt</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Pt</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.831419"
                        y3="0.436112"
                        z3="-0.030645"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="-0.122316"
                        y3="-0.173181"
                        z3="0.048331"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.179512"
                        y3="-0.426183"
                        z3="0.152456"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.134651"
                        y3="2.062343"
                        z3="0.077356"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.273744"
                        y3="-1.710338"
                        z3="0.01545"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.165537"
                        y3="-0.143382"
                        z3="0.228529"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.826709"
                        y3="-0.422557"
                        z3="1.198422"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.705479"
                        y3="-1.37335"
                        z3="-0.015865"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.59785"
                        y3="0.782909"
                        z3="0.237192"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.446291"
                        y3="-0.436909"
                        z3="-0.753786"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.342597"
                        y3="2.540232"
                        z3="0.844913"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.117734"
                        y3="2.32788"
                        z3="0.170409"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.185985"
                        y3="2.510399"
                        z3="-0.784322"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.593464"
                        y3="-0.661815"
                        z3="-0.54385"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.456882"
                        y3="-0.61656"
                        z3="1.089146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
               </bondArray>
               <formula concise="CH11N2Pt">
                  <atomArray count="1 11 2 1" elementType="C H N Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.1021</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8314,.4361,-.0306;-.1223,-.1732,.0483;2.1795,-.4262,.1525;.1347,2.0623,.0774;-.2737,-1.7103,.0155;-2.1655,-.1434,.2285;1.8267,-.4226,1.1984;2.7055,-1.3734,-.0159;-2.5979,.7829,.2372;1.4463,-.4369,-.7538;-.3426,2.5402,.8449;1.1177,2.3279,.1704;-.186,2.5104,-.7843;-2.5935,-.6618,-.5438;-2.4569,-.6166,1.0891;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</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">357</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-24-minim_RCT_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">48</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">215.0417105220 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">5.778e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004 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">0.002 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.007 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">357</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-24-minim_RCT_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">48</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">215.0052837872 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">5.775e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003 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">0.002 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.006 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOPT Freq pal8</array>
                     <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">maxiter 600</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.836055"
                              y3="0.431676"
                              z3="-0.028316"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.12084"
                              y3="-0.173051"
                              z3="0.049641"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.182556"
                              y3="-0.429762"
                              z3="0.152997"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.129539"
                              y3="2.063394"
                              z3="0.076853"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.273564"
                              y3="-1.710075"
                              z3="0.017398"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.163261"
                              y3="-0.140951"
                              z3="0.228311"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.830319"
                              y3="-0.427705"
                              z3="1.199231"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.706726"
                              y3="-1.37755"
                              z3="-0.017961"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.593928"
                              y3="0.786247"
                              z3="0.238307"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.448852"
                              y3="-0.436983"
                              z3="-0.753061"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.347763"
                              y3="2.539829"
                              z3="0.845336"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.111707"
                              y3="2.332985"
                              z3="0.166998"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.19559"
                              y3="2.509654"
                              z3="-0.784128"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.591184"
                              y3="-0.656942"
                              z3="-0.545576"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.456201"
                              y3="-0.615169"
                              z3="1.087706"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8361,.4317,-.0283;-.1208,-.1731,.0496;2.1826,-.4298,.153;.1295,2.0634,.0769;-.2736,-1.7101,.0174;-2.1633,-.141,.2283;1.8303,-.4277,1.1992;2.7067,-1.3776,-.018;-2.5939,.7862,.2383;1.4489,-.437,-.7531;-.3478,2.5398,.8453;1.1117,2.333,.167;-.1956,2.5097,-.7841;-2.5912,-.6569,-.5456;-2.4562,-.6152,1.0877;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.841158"
                              y3="0.425654"
                              z3="-0.024316"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.116727"
                              y3="-0.172888"
                              z3="0.051111"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.185101"
                              y3="-0.434563"
                              z3="0.153384"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.123186"
                              y3="2.064181"
                              z3="0.076275"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.268335"
                              y3="-1.710221"
                              z3="0.024963"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.160071"
                              y3="-0.137206"
                              z3="0.227222"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.83333"
                              y3="-0.435582"
                              z3="1.199545"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.706354"
                              y3="-1.383202"
                              z3="-0.022123"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.587957"
                              y3="0.791342"
                              z3="0.239223"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.451324"
                              y3="-0.43576"
                              z3="-0.751834"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.352852"
                              y3="2.537408"
                              z3="0.847572"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.103866"
                              y3="2.341016"
                              z3="0.159913"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.211071"
                              y3="2.507741"
                              z3="-0.782629"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.587906"
                              y3="-0.649322"
                              z3="-0.549255"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.455979"
                              y3="-0.613001"
                              z3="1.084685"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8412,.4257,-.0243;-.1167,-.1729,.0511;2.1851,-.4346,.1534;.1232,2.0642,.0763;-.2683,-1.7102,.025;-2.1601,-.1372,.2272;1.8333,-.4356,1.1995;2.7064,-1.3832,-.0221;-2.588,.7913,.2392;1.4513,-.4358,-.7518;-.3529,2.5374,.8476;1.1039,2.341,.1599;-.2111,2.5077,-.7826;-2.5879,-.6493,-.5493;-2.456,-.613,1.0847;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.843282"
                              y3="0.423409"
                              z3="-0.016978"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.115767"
                              y3="-0.172343"
                              z3="0.053602"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.185892"
                              y3="-0.436847"
                              z3="0.155558"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.121167"
                              y3="2.065376"
                              z3="0.073676"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.265359"
                              y3="-1.709754"
                              z3="0.02038"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.159129"
                              y3="-0.136351"
                              z3="0.2287"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.833735"
                              y3="-0.443064"
                              z3="1.201584"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.705696"
                              y3="-1.385268"
                              z3="-0.025034"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.586159"
                              y3="0.792449"
                              z3="0.243872"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.452446"
                              y3="-0.432023"
                              z3="-0.750006"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.352355"
                              y3="2.538281"
                              z3="0.846711"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.10147"
                              y3="2.345279"
                              z3="0.151978"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.218555"
                              y3="2.50669"
                              z3="-0.784227"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.586657"
                              y3="-0.645141"
                              z3="-0.550189"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.456285"
                              y3="-0.615095"
                              z3="1.084109"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8433,.4234,-.017;-.1158,-.1723,.0536;2.1859,-.4368,.1556;.1212,2.0654,.0737;-.2654,-1.7098,.0204;-2.1591,-.1364,.2287;1.8337,-.4431,1.2016;2.7057,-1.3853,-.025;-2.5862,.7924,.2439;1.4524,-.432,-.75;-.3524,2.5383,.8467;1.1015,2.3453,.152;-.2186,2.5067,-.7842;-2.5867,-.6451,-.5502;-2.4563,-.6151,1.0841;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.843209"
                              y3="0.423551"
                              z3="-0.016717"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.116694"
                              y3="-0.17198"
                              z3="0.052281"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.185637"
                              y3="-0.436688"
                              z3="0.155218"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.121859"
                              y3="2.06575"
                              z3="0.074007"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.264636"
                              y3="-1.709599"
                              z3="0.024405"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.159584"
                              y3="-0.13683"
                              z3="0.227809"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.832902"
                              y3="-0.443158"
                              z3="1.201165"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.705314"
                              y3="-1.385159"
                              z3="-0.025193"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.587124"
                              y3="0.791682"
                              z3="0.242062"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.452522"
                              y3="-0.431649"
                              z3="-0.751076"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.349706"
                              y3="2.537951"
                              z3="0.848659"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.102432"
                              y3="2.345308"
                              z3="0.150497"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.219339"
                              y3="2.508048"
                              z3="-0.782776"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.58698"
                              y3="-0.646822"
                              z3="-0.550391"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.456389"
                              y3="-0.614805"
                              z3="1.083786"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8432,.4236,-.0167;-.1167,-.172,.0523;2.1856,-.4367,.1552;.1219,2.0657,.074;-.2646,-1.7096,.0244;-2.1596,-.1368,.2278;1.8329,-.4432,1.2012;2.7053,-1.3852,-.0252;-2.5871,.7917,.2421;1.4525,-.4316,-.7511;-.3497,2.538,.8487;1.1024,2.3453,.1505;-.2193,2.508,-.7828;-2.587,-.6468,-.5504;-2.4564,-.6148,1.0838;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.842701"
                              y3="0.42421"
                              z3="-0.014456"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.116513"
                              y3="-0.171533"
                              z3="0.051814"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.184998"
                              y3="-0.43629"
                              z3="0.155586"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.122677"
                              y3="2.06557"
                              z3="0.073488"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.264345"
                              y3="-1.70917"
                              z3="0.025114"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.159803"
                              y3="-0.137192"
                              z3="0.227692"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.831452"
                              y3="-0.444513"
                              z3="1.201229"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.704668"
                              y3="-1.384585"
                              z3="-0.025863"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.587909"
                              y3="0.791111"
                              z3="0.241792"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.452593"
                              y3="-0.429874"
                              z3="-0.751224"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.346656"
                              y3="2.537402"
                              z3="0.849724"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.103472"
                              y3="2.344945"
                              z3="0.147497"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.22056"
                              y3="2.508346"
                              z3="-0.782232"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.587058"
                              y3="-0.647712"
                              z3="-0.550228"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.456295"
                              y3="-0.615115"
                              z3="1.083804"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8427,.4242,-.0145;-.1165,-.1715,.0518;2.185,-.4363,.1556;.1227,2.0656,.0735;-.2643,-1.7092,.0251;-2.1598,-.1372,.2277;1.8315,-.4445,1.2012;2.7047,-1.3846,-.0259;-2.5879,.7911,.2418;1.4526,-.4299,-.7512;-.3467,2.5374,.8497;1.1035,2.3449,.1475;-.2206,2.5083,-.7822;-2.5871,-.6477,-.5502;-2.4563,-.6151,1.0838;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.84259"
                              y3="0.424411"
                              z3="-0.008126"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.116234"
                              y3="-0.170953"
                              z3="0.051518"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.184316"
                              y3="-0.436626"
                              z3="0.156842"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.12329"
                              y3="2.066477"
                              z3="0.071892"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.263851"
                              y3="-1.708848"
                              z3="0.025925"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.159681"
                              y3="-0.137758"
                              z3="0.227632"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.829124"
                              y3="-0.449711"
                              z3="1.201903"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.703666"
                              y3="-1.384441"
                              z3="-0.028053"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.588555"
                              y3="0.7902"
                              z3="0.241905"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.453343"
                              y3="-0.425912"
                              z3="-0.751115"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.340771"
                              y3="2.537404"
                              z3="0.851847"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.104454"
                              y3="2.346271"
                              z3="0.139304"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.225782"
                              y3="2.509747"
                              z3="-0.781195"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.586618"
                              y3="-0.648661"
                              z3="-0.550216"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.455871"
                              y3="-0.616002"
                              z3="1.083673"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8426,.4244,-.0081;-.1162,-.171,.0515;2.1843,-.4366,.1568;.1233,2.0665,.0719;-.2639,-1.7088,.0259;-2.1597,-.1378,.2276;1.8291,-.4497,1.2019;2.7037,-1.3844,-.0281;-2.5886,.7902,.2419;1.4533,-.4259,-.7511;-.3408,2.5374,.8518;1.1045,2.3463,.1393;-.2258,2.5097,-.7812;-2.5866,-.6487,-.5502;-2.4559,-.616,1.0837;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.843131"
                              y3="0.424649"
                              z3="-0.002592"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.116116"
                              y3="-0.170409"
                              z3="0.051589"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.184459"
                              y3="-0.436897"
                              z3="0.158007"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.123136"
                              y3="2.066251"
                              z3="0.070518"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.263872"
                              y3="-1.707859"
                              z3="0.026108"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.159631"
                              y3="-0.137586"
                              z3="0.227603"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.828036"
                              y3="-0.454311"
                              z3="1.202646"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.703675"
                              y3="-1.384154"
                              z3="-0.030109"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.58887"
                              y3="0.79019"
                              z3="0.241864"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.454549"
                              y3="-0.422379"
                              z3="-0.750842"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.336418"
                              y3="2.536457"
                              z3="0.853571"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.104592"
                              y3="2.346383"
                              z3="0.132139"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.231159"
                              y3="2.509878"
                              z3="-0.780212"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.58639"
                              y3="-0.648712"
                              z3="-0.550206"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.455699"
                              y3="-0.615902"
                              z3="1.083651"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8431,.4246,-.0026;-.1161,-.1704,.0516;2.1845,-.4369,.158;.1231,2.0663,.0705;-.2639,-1.7079,.0261;-2.1596,-.1376,.2276;1.828,-.4543,1.2026;2.7037,-1.3842,-.0301;-2.5889,.7902,.2419;1.4545,-.4224,-.7508;-.3364,2.5365,.8536;1.1046,2.3464,.1321;-.2312,2.5099,-.7802;-2.5864,-.6487,-.5502;-2.4557,-.6159,1.0837;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="H"
                              id="a1"
                              x3="2.843158"
                              y3="0.424674"
                              z3="-0.001731"/>
                        <atom elementType="Pt"
                              id="a2"
                              x3="-0.116141"
                              y3="-0.170614"
                              z3="0.05169"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.184554"
                              y3="-0.437047"
                              z3="0.158189"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.123011"
                              y3="2.066552"
                              z3="0.070375"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.264308"
                              y3="-1.708408"
                              z3="0.026063"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.159544"
                              y3="-0.137583"
                              z3="0.227496"/>
                        <atom elementType="H"
                              id="a7"
                              x3="1.827982"
                              y3="-0.455215"
                              z3="1.202755"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.70398"
                              y3="-1.38408"
                              z3="-0.030514"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.588807"
                              y3="0.790192"
                              z3="0.241277"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.454788"
                              y3="-0.421969"
                              z3="-0.750678"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.335605"
                              y3="2.536675"
                              z3="0.854028"/>
                        <atom elementType="H"
                              id="a12"
                              x3="1.104558"
                              y3="2.346526"
                              z3="0.130841"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.232348"
                              y3="2.510414"
                              z3="-0.779789"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-2.586309"
                              y3="-0.64906"
                              z3="-0.550074"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.455547"
                              y3="-0.61546"
                              z3="1.083807"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a3 a10" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a14" order="S"/>
                     </bondArray>
                     <formula concise="CH11N2Pt">
                        <atomArray count="1 11 2 1" elementType="C H N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.1021</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.8432,.4247,-.0017;-.1161,-.1706,.0517;2.1846,-.437,.1582;.123,2.0666,.0704;-.2643,-1.7084,.0261;-2.1595,-.1376,.2275;1.828,-.4552,1.2028;2.704,-1.3841,-.0305;-2.5888,.7902,.2413;1.4548,-.422,-.7507;-.3356,2.5367,.854;1.1046,2.3465,.1308;-.2323,2.5104,-.7798;-2.5863,-.6491,-.5501;-2.4555,-.6155,1.0838;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098372258261</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098380555847</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098386623738</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098387039849</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098389353379</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098390065842</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098390705855</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098390904089</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098391068879</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="15">0.065670 -0.167872 -0.016173 0.031279 -0.048248 0.133844 0.106255 0.084527 0.120435 0.087717 0.109520 0.111587 0.113011 0.134912 0.133535</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="15">0.8845 17.9770 6.2313 7.2669 1.0176 7.1889 0.8284 0.8591 0.8146 0.8734 0.8274 0.8257 0.8218 0.7891 0.7943</array>
                     <array dataType="xsd:double" dictRef="o:za" size="15">1.0000 18.0000 6.0000 7.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="15">0.1155 0.0230 -0.2313 -0.2669 -0.0176 -0.1889 0.1716 0.1409 0.1854 0.1266 0.1726 0.1743 0.1782 0.2109 0.2057</array>
                     <array dataType="xsd:double" dictRef="o:va" size="15">0.9738 2.6741 3.9368 3.2823 1.0406 3.5167 0.9694 0.9694 0.9622 1.0325 0.9706 0.9745 0.9669 0.9494 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="15">0.9738 2.6741 3.9368 3.2823 1.0406 3.5167 0.9694 0.9694 0.9622 1.0325 0.9706 0.9745 0.9669 0.9494 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="15">0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="15">0.9544 0.3773 0.3528 0.9025 0.6122 0.2958 0.8850 0.9481 0.7089 0.9522 0.9471 0.9505 0.9401 0.9367 0.9384</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="15">0 2 1 2 1 3 1 4 1 5 1 9 2 6 2 7 2 9 3 10 3 11 3 12 5 8 5 13 5 14</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="15">0.115505 0.022988 -0.231289 -0.266892 -0.017608 -0.188890 0.171615 0.140857 0.185444 0.126610 0.172620 0.174271 0.178210 0.210893 0.205667</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="129">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="129">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="129"
                            units="nonsi:electronvolt">-398.3179 -397.3193 -283.3914 -112.2070 -64.5968 -64.3635 -63.5232 -30.2518 -29.4421 -24.5353 -19.5614 -19.3956 -18.6409 -18.5951 -17.7543 -16.8123 -16.4268 -16.0069 -15.4848 -13.1734 -12.6175 -12.0087 -11.9025 -11.3418 -4.9610 -3.7310 -3.5002 -2.8995 -1.6204 -1.2583 -1.1380 -0.8623 -0.6370 -0.5714 0.0081 0.6145 0.9381 1.7052 2.1766 2.4537 4.8749 5.2750 6.7471 7.9188 8.7036 9.3803 10.1316 11.3563 11.5083 11.8772 12.1321 12.3897 12.7854 13.4919 13.9179 14.4170 14.5252 15.0765 15.7683 16.4185 17.2407 18.2398 18.6651 18.8494 19.8032 20.3289 20.6011 21.3653 24.2912 26.0061 27.3659 28.0852 28.6865 29.0382 29.9904 31.7036 32.4897 33.0582 33.7877 34.4360 35.3039 35.9386 36.7102 37.6531 37.8932 38.2538 38.6189 39.7864 42.1955 43.7186 45.0898 45.4849 46.6835 47.2298 47.7786 47.8371 48.0127 49.3108 50.0834 51.2786 51.4741 51.6560 52.0216 52.3031 52.7320 54.3064 59.4903 61.0482 62.0128 62.4900 63.1908 64.4641 67.1336 68.0974 70.0701 70.1040 70.6836 70.7752 73.1212 73.7898 74.6959 75.3355 77.7688 85.4479 85.7179 85.9982 86.7799 1384.4472 7688.0408</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="45">0.00 0.00 0.00 0.00 0.00 0.00 53.48 90.27 135.16 145.80 167.70 177.43 318.58 344.66 364.78 480.58 533.37 545.95 619.03 763.07 766.24 804.60 992.79 1098.65 1282.37 1289.66 1331.25 1414.70 1455.38 1622.63 1631.83 1640.34 1650.89 1715.85 2375.32 2424.76 3066.21 3172.47 3231.73 3473.04 3485.08 3569.80 3584.25 3591.37 3594.83</array>
                     <matrix cols="45"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="45">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.007430 -0.011030 0.012193 0.000832 -0.000236 0.000456 -0.000978 -0.002926 0.021692 -0.006603 0.001022 -0.006615 0.000063 -0.000358 0.015127 -0.001324 0.004174 -0.020291 -0.011082 0.023838 0.018879 -0.006472 -0.010859 0.047008 0.005873 0.006617 0.043007 0.008077 -0.012057 0.014901 0.456005 -0.085684 0.316885 0.026470 0.006083 -0.572771 -0.514626 0.083717 0.249912 0.003224 0.061684 -0.060809 -0.014158 -0.053694 -0.057125 -0.000191 0.002868 -0.017515 -0.000465 0.000169 0.003737 0.002014 0.003924 -0.002838 0.004382 -0.000959 -0.036206 -0.002305 -0.000046 0.014369 -0.000752 -0.004053 -0.000527 0.005531 0.017752 -0.001411 0.002788 0.002194 0.008046 0.038528 0.006190 0.557985 -0.002303 -0.010082 0.000937 -0.047635 0.031582 -0.086249 0.001111 -0.002048 0.022650 0.063433 -0.032652 -0.077544 -0.014557 0.477382 -0.311131 -0.028848 -0.502963 -0.289209 -0.172730 0.331299 -0.364875 -0.014856 -0.021019 0.008023 0.022848 0.238055 -0.065781 0.161918 -0.034097 0.034455 -0.066558 -0.015463 0.032123 -0.016825 0.056801 -0.065828 0.102355 0.427421 -0.035282 0.223126 0.300172 0.166238 0.030691 0.079530 -0.107500 -0.054369 -0.240896 -0.007565 0.218182 -0.005293 0.050198 0.191946 -0.139140 0.031953 0.201566 0.026361 0.049546 -0.003340 0.062513 -0.076999 -0.084109 0.089526 -0.070872 -0.171680 0.230352 0.381123 -0.005145 -0.008922 -0.044504 -0.026632 0.098373 0.262815 0.062373 -0.017361 0.013637 -0.031001 -0.006327 -0.113763 0.015936 0.031163 0.247334 -0.076510 -0.117728 0.233851 0.167450 0.222297 0.160462 0.041252 0.041140 0.367393 0.036816 -0.025674 0.178081 0.093777 -0.004932 0.024509 0.074187 -0.056591 0.001387 0.066006 0.004208 0.023196 -0.148973 0.071320 0.311849 0.173621 0.004737 0.287237 -0.124253 0.105143 -0.113448 0.018811 -0.027752 -0.001848 0.005214 0.028127 -0.005633 -0.231436 -0.000198 0.029683 -0.014734 -0.025408 0.010305 0.023058 0.284395 -0.003648 0.052180 0.038434 0.009374 0.133858 0.085616 0.049339 0.202969 0.367433 0.009514 -0.032864 -0.227374 0.012906 -0.330529 -0.080159 0.020440 -0.277485 0.152246 0.073784 -0.261363 -0.042546 0.019524 -0.075974 0.383889 -0.015102 -0.079139 0.329507 -0.013663 0.188619 -0.251955 -0.397968 0.001289 0.003599 -0.010017 0.003695 -0.032994 0.034906 -0.020617 0.009441 0.038539 0.007747 0.003925 -0.001816 0.004399 -0.022230 0.037150 0.026119 0.586123 0.053265 -0.220549 -0.240626 0.476953 -0.012935 -0.030590 0.061645 -0.003771 -0.164965 0.036776 -0.051039 -0.020082 0.038423 -0.027189 0.025519 0.072180 -0.005845 0.026060 0.041137 -0.013684 -0.022577 0.047359 0.044430 -0.036520 0.042994 -0.354312 0.024444 0.085516 0.035436 -0.004105 0.003711 -0.430302 0.059061 -0.046551 0.015601 -0.001748 0.000562 0.042312 -0.004000 -0.007462 -0.025414 -0.005377 -0.001171 -0.580038 0.105396 -0.077772 -0.432175 0.025672 0.135260 -0.042369 -0.014080 -0.003029 -0.188472 0.068093 -0.258730 0.000987 -0.004466 -0.006358 0.009190 0.022180 -0.000603 0.005471 -0.018457 -0.003877 -0.014050 -0.003802 -0.006968 -0.041271 -0.011201 -0.010993 -0.261769 0.089186 -0.180933 0.007682 0.036804 -0.000911 -0.025830 -0.051728 0.010514 -0.038464 -0.321066 0.004243 -0.055652 0.010872 0.052004 -0.020034 -0.024647 -0.001764 0.122632 -0.133343 0.053396 0.206461 0.069633 0.007994 -0.144805 -0.082255 -0.003572 -0.137178 -0.551797 0.069301 -0.066524 -0.363933 0.014374 -0.053203 -0.269401 0.013192 -0.060502 -0.321376 0.012331 0.057684 -0.077973 -0.008936 0.026739 -0.072353 -0.012539 -0.359456 0.122632 -0.212949 0.005023 -0.000270 -0.001489 -0.034085 -0.077110 0.014319 0.003422 0.148435 0.007656 -0.045747 0.016213 0.065292 -0.027085 -0.046255 -0.001198 0.151854 -0.194942 0.067805 0.284837 0.092710 -0.003218 -0.099058 -0.079714 -0.004480 -0.169129 -0.696485 0.084775 -0.013711 0.115795 0.016712 -0.002447 0.164251 0.018937 -0.004167 0.159447 0.017299 0.026191 -0.073887 -0.011773 -0.006429 -0.074882 -0.010497 0.055522 -0.070694 -0.244482 0.020620 -0.003883 -0.002732 -0.004295 0.025439 0.056411 0.010627 -0.001765 -0.001985 0.074864 -0.005209 -0.049666 -0.249499 0.016182 0.017199 0.507096 0.019704 0.207801 -0.243908 -0.022276 -0.367655 -0.248517 0.016748 -0.007970 -0.243678 0.275806 0.154038 -0.000738 0.006985 -0.014344 0.003026 0.026665 -0.016075 -0.010217 -0.037972 -0.011989 -0.212085 0.018993 -0.003750 -0.301701 0.019237 -0.000795 -0.063339 -0.060926 -0.314105 -0.009943 -0.001164 0.000064 -0.080396 0.017644 0.062889 -0.011995 -0.000610 0.003575 0.037363 -0.009967 -0.060821 0.180070 -0.001518 -0.019240 0.517390 -0.013550 0.237656 -0.261155 0.007402 -0.393288 0.183889 0.000175 -0.046022 -0.328968 0.143707 0.182325 0.056100 0.105977 -0.019867 0.020886 -0.109039 -0.029711 0.031464 -0.013901 -0.022014 0.222472 -0.002480 -0.042255 0.130632 -0.002702 -0.035942 0.017646 -0.011395 0.012303 -0.000281 -0.000470 -0.003223 -0.006303 0.004970 0.006497 -0.006455 -0.000611 -0.053614 0.063579 -0.017124 0.579908 0.005291 0.001684 0.010514 0.031011 -0.020546 0.016892 -0.039697 -0.002343 -0.048583 0.009751 0.003967 -0.005682 -0.012805 0.062929 0.007920 -0.035392 -0.441266 0.193700 0.006475 -0.107727 0.234627 0.103929 0.544357 0.185061 0.041280 0.014604 -0.018918 -0.040161 -0.008636 -0.011904 -0.008283 0.006388 -0.017879 -0.004323 -0.001607 0.000206 -0.002731 0.008299 0.006010 0.095635 -0.002632 -0.009991 -0.187094 0.015199 0.019999 0.025274 0.010473 -0.001004 0.046357 0.018918 0.019754 -0.034781 0.002238 -0.046737 -0.094871 -0.043695 0.000546 -0.018685 0.076801 0.016972 -0.293720 -0.418413 0.009949 -0.113923 0.727086 0.031523 -0.256355 -0.212448 0.028487 0.089104 -0.033533 -0.007827 0.061389 -0.035437 -0.013415 -0.022019 0.003529 -0.048761 0.001178 -0.000015 0.009568 -0.004545 -0.001371 -0.002211 -0.006156 0.000641 -0.069066 -0.058860 0.015961 -0.621510 -0.005573 -0.000047 -0.065914 0.034583 0.001591 0.012090 0.003436 0.004065 -0.008002 -0.001491 -0.001255 0.168260 -0.019091 -0.011175 0.015501 -0.017652 -0.272081 0.087698 -0.002912 -0.050212 0.115627 0.043182 0.325072 0.079921 -0.385607 -0.021897 0.158540 0.415477 0.017375 0.090887 0.003860 -0.004692 -0.002721 0.000044 -0.000003 -0.002322 -0.005678 0.002902 -0.001728 0.006368 -0.001064 0.050249 0.055666 -0.013667 0.561562 -0.006856 -0.001505 -0.080547 0.040767 -0.014507 0.013739 -0.028616 -0.000476 -0.048535 0.020150 0.006715 0.223520 -0.015195 0.018174 0.012124 0.006771 0.175023 -0.055126 0.000158 0.046092 -0.068243 -0.034005 -0.220800 -0.047851 -0.477989 -0.020647 0.191230 0.494273 0.030426 0.111408 0.020545 0.001766 0.022773 0.000710 -0.005852 -0.000024 0.005678 0.006839 -0.002745 -0.018393 0.011294 0.003490 -0.067337 -0.006849 0.018664 -0.003972 0.106414 -0.001934 -0.013233 0.023184 -0.008289 -0.010084 -0.001682 0.002991 -0.710307 -0.217361 0.059424 0.015798 0.067526 -0.011022 0.042661 0.078709 -0.002169 0.020645 -0.127273 -0.008060 0.037904 0.034166 -0.007371 0.388722 -0.220197 -0.001173 0.380378 -0.216552 -0.050025 0.054397 -0.020763 0.009673 0.006967 -0.000222 -0.000701 -0.000216 0.018227 0.002538 -0.029703 0.003912 0.002746 -0.973882 0.093151 0.090012 -0.003383 -0.023531 -0.000074 0.015450 -0.008297 0.007117 -0.051576 -0.003957 -0.030573 0.057013 0.003139 -0.006322 0.003911 0.027213 0.000547 0.036762 0.066280 0.004741 0.001100 -0.104144 -0.003899 0.035222 0.035956 -0.007936 -0.033593 0.004276 -0.001807 -0.030919 0.005457 0.006721 0.468284 -0.215594 0.098649 -0.000918 -0.001424 0.000210 0.009882 0.128271 -0.006447 0.005331 0.006032 -0.000922 0.056769 -0.010981 -0.027593 -0.000265 0.004434 0.000754 -0.035800 -0.431432 -0.029684 -0.430676 -0.125151 -0.024740 -0.018736 -0.003598 -0.000682 -0.033389 -0.556224 0.020875 -0.020105 -0.031820 0.005192 0.003622 0.004246 0.001342 -0.017028 -0.020150 -0.003685 0.008581 -0.002482 0.000617 0.007911 -0.005138 -0.001825 -0.222646 0.155789 -0.282725 0.000576 -0.000183 0.000087 0.075105 0.001329 0.051320 -0.007827 -0.068875 0.000828 0.001741 0.002232 0.003551 -0.003933 0.000446 -0.000371 -0.483283 0.014898 -0.137182 -0.285627 -0.119428 -0.306093 0.015100 0.007731 0.000050 -0.039789 -0.038816 0.100295 0.117221 0.310907 -0.126169 -0.100253 0.335224 -0.014452 0.102072 0.315282 0.131019 0.024376 -0.007931 -0.008674 0.028070 -0.005454 0.005763 -0.174312 0.112563 -0.248555 0.000516 0.000016 0.000088 0.056396 -0.004318 0.044068 0.008249 0.086105 -0.001279 -0.002984 -0.005420 0.004513 0.013291 -0.000715 -0.001476 -0.397577 0.031663 -0.108670 -0.182757 -0.070796 -0.256978 -0.045364 -0.024324 0.004109 -0.023660 -0.002605 0.073426 -0.131706 -0.384574 0.164913 0.126107 -0.429161 0.021316 -0.118773 -0.393234 -0.167714 -0.060909 0.014603 0.025448 -0.059307 0.013090 -0.015614 -0.007309 0.001132 -0.021445 0.000207 0.000054 0.000047 0.000226 -0.000215 0.003210 0.001708 0.011648 -0.000674 0.001865 -0.005197 -0.000609 -0.112546 -0.007679 0.008920 -0.025732 0.001913 -0.006465 -0.005302 0.001245 -0.019786 0.507246 0.247853 -0.046837 0.002220 0.000425 0.005103 -0.017488 -0.063537 0.029023 0.014100 -0.044588 0.006773 -0.017704 -0.062848 -0.027509 0.503000 -0.073802 -0.254221 0.542463 -0.065699 0.174106 0.361141 -0.396591 -0.464490 -0.000298 0.000026 0.000580 -0.056590 0.008403 0.059247 0.001088 -0.004310 -0.000011 0.007120 0.001048 0.005583 -0.001504 0.001247 -0.000629 -0.243631 -0.114295 -0.016658 0.440256 0.328889 -0.219903 -0.012491 -0.003136 0.003549 0.214788 0.059861 -0.120604 -0.001754 0.023072 -0.016239 -0.005260 0.024748 0.003385 -0.010699 0.016868 0.014677 -0.005763 -0.002890 0.003707 -0.005994 -0.000141 -0.002401 0.175223 -0.081561 0.434053 0.000053 -0.000171 0.000244 -0.013222 -0.024617 0.005025 0.000259 -0.000579 0.001074 0.006780 -0.000272 -0.013655 -0.000313 0.000286 0.000222 -0.045686 0.601111 -0.001469 0.056664 0.123236 -0.533813 -0.002446 -0.000420 -0.006444 -0.039096 -0.321636 0.014889 -0.015579 -0.009068 -0.003357 0.000432 0.003798 -0.018627 0.013053 0.015306 0.003246 -0.004910 0.003603 0.000395 0.003656 -0.003580 -0.000417 0.003238 0.000135 0.010751 -0.000012 -0.000058 -0.000247 0.000574 -0.000106 -0.000004 0.006727 -0.000790 -0.009816 -0.002126 0.000229 -0.005800 -0.003176 -0.013134 -0.056753 -0.002059 0.008567 -0.001413 -0.000168 0.000138 -0.003182 -0.000973 -0.019354 0.712067 -0.006970 -0.005999 0.000240 0.017893 0.046370 -0.027561 0.005049 -0.030797 0.121930 -0.121243 -0.005126 0.043826 0.282146 -0.264846 -0.029139 -0.228673 0.476676 0.151237 -0.004310 0.004671 -0.001558 0.000060 -0.000238 0.000090 0.000841 0.000004 -0.000233 0.028937 -0.003322 0.007704 -0.002685 0.002490 -0.000627 0.006540 -0.049490 0.012973 0.000989 -0.001766 0.000505 -0.003570 -0.002932 0.002724 -0.258787 -0.152338 -0.131417 0.000128 0.005704 0.001047 -0.271040 0.079055 -0.215950 0.066407 -0.156987 -0.064995 -0.217793 0.119767 0.170137 0.004361 0.514788 -0.352766 0.171751 0.367350 0.290853 -0.009348 0.009829 0.004824 0.000236 0.000146 -0.000015 0.001867 -0.001133 -0.000405 0.052847 -0.005014 -0.001378 -0.014259 -0.000415 0.000281 -0.004222 0.029580 -0.000128 -0.001806 0.003999 -0.000754 -0.005940 -0.005739 0.002386 0.159274 0.092350 -0.016814 -0.006799 0.001352 0.000768 -0.380219 0.175193 -0.353873 0.105033 -0.268156 0.067204 -0.491115 0.157249 0.306266 -0.033474 -0.256144 0.199231 -0.064976 -0.265609 -0.180822 -0.001544 -0.000691 -0.015625 0.000029 0.000027 0.000177 0.000592 0.000594 0.000044 -0.001547 0.001632 0.059095 -0.000811 -0.000514 -0.015106 -0.001793 0.004804 -0.010580 -0.005815 -0.018528 -0.002841 0.003928 -0.000288 0.014619 0.041486 0.020453 0.129767 -0.010854 0.013246 0.006780 -0.431703 -0.188868 -0.102595 0.053101 -0.027875 -0.722882 0.399214 0.192216 -0.029771 0.041509 -0.112112 0.044880 -0.054859 0.021304 -0.016150 -0.187632 0.118214 -0.074653 -0.002052 0.000379 0.001040 -0.011932 -0.000000 0.033947 -0.000175 0.000093 0.000905 0.005538 0.002165 -0.004855 -0.001074 0.000411 -0.000021 0.248474 0.026460 0.128766 -0.223625 -0.089532 -0.157903 -0.000814 0.000230 0.005585 0.716685 -0.127741 -0.501593 -0.006776 -0.002915 -0.002004 0.001634 -0.006965 -0.010945 0.005576 0.001695 -0.000523 0.003016 -0.004136 0.001035 -0.005333 0.002108 -0.000948 -0.002067 -0.000130 -0.000811 0.000533 0.004751 0.000072 -0.001561 -0.000550 -0.001336 0.000520 0.004118 0.000130 -0.095535 -0.994728 -0.016178 -0.000597 -0.000958 0.000035 0.002105 0.002224 -0.003739 0.001316 0.001287 0.000262 0.000977 0.000573 -0.000405 0.017751 0.000936 0.019617 0.000532 0.009496 0.001123 0.002759 0.009418 0.000193 0.000368 0.008283 -0.001211 -0.006430 0.002907 -0.000689 -0.005343 0.002800 0.001600 0.054233 0.028654 0.011633 -0.000795 0.000237 0.000573 0.051934 -0.002170 0.050805 0.000159 0.000035 -0.000294 -0.006122 -0.027649 0.001096 0.002224 -0.000604 -0.002269 -0.048577 -0.005024 0.094507 0.045314 -0.021251 0.026026 0.006318 -0.000566 -0.002110 -0.559001 0.008029 -0.814086 0.001393 -0.001729 0.001400 -0.001718 0.003622 0.000497 0.001344 0.000472 -0.000521 -0.002790 0.003131 0.000538 0.011597 0.000194 0.000397 -0.257200 -0.339353 0.071563 0.000000 0.000004 0.000188 0.018615 -0.000513 0.055564 0.000045 0.000064 -0.000069 -0.000682 0.001049 -0.000054 -0.000074 -0.000028 -0.000514 0.251021 0.012100 -0.768106 -0.181710 0.333872 0.079458 -0.000283 0.000792 -0.000417 -0.029643 -0.001014 -0.072713 -0.000202 -0.000051 -0.000079 -0.000792 -0.002119 0.000170 -0.000457 0.000391 -0.000056 -0.002631 -0.000321 -0.001086 0.001084 -0.000443 0.000930 0.345523 0.467394 -0.078259 0.000067 -0.000016 0.000116 -0.065626 0.002342 0.058292 -0.000151 -0.000133 -0.000050 0.000389 0.001291 -0.000037 0.000053 0.000000 -0.000320 0.163760 0.009414 -0.535341 0.267408 -0.505369 -0.087965 -0.000382 0.000458 -0.000240 -0.007334 0.001719 -0.009940 -0.000407 0.000225 0.000871 0.003301 0.002316 0.000360 -0.000425 0.000495 -0.000996 -0.001943 -0.000447 -0.000812 0.000453 -0.000412 0.000550 -0.411231 -0.539637 0.101076 0.000010 -0.000025 -0.000001 0.006503 0.095798 0.000564 0.000232 0.000031 0.000023 -0.000598 -0.000548 -0.000025 0.000020 0.000086 -0.000009 -0.007892 0.011941 0.021211 0.345685 -0.619905 -0.124747 -0.000035 -0.000312 0.000022 -0.006171 0.013080 -0.003947 0.000218 -0.000138 -0.000776 -0.003476 -0.002831 -0.000309 0.000182 -0.000168 0.000777 0.000237 0.000177 0.000214 0.000240 0.000138 -0.000210 0.000776 -0.000126 0.000094 -0.000051 -0.000003 0.000004 0.000053 -0.000029 0.000059 -0.000026 -0.000171 0.000080 0.000029 -0.001320 -0.000020 -0.041509 -0.006202 0.006003 0.000749 0.000124 -0.002666 0.000406 0.000461 0.000046 0.203613 -0.493468 -0.004735 0.001307 0.000231 0.001873 -0.001079 0.000446 0.002291 0.003100 0.000986 0.000228 -0.001294 0.001180 -0.003649 0.219904 0.289586 0.443823 0.158955 0.291444 -0.523219 0.002472 0.003020 -0.000717 0.000002 0.000041 -0.000000 -0.000331 -0.000310 0.000117 0.004015 0.042774 -0.001328 -0.000360 -0.005240 -0.000062 -0.000273 0.000634 0.000020 0.000227 0.000140 -0.001543 0.000378 0.000306 0.000038 0.004871 -0.008442 -0.000270 -0.000000 0.000245 0.000856 0.270000 -0.240425 -0.450502 -0.542610 -0.123688 -0.033161 0.216108 -0.233367 0.502361 0.000179 0.000033 0.000309 0.000198 0.000020 -0.000446 -0.000049 -0.000042 0.000134 -0.000000 0.000002 0.000004 0.000009 0.000005 0.000007 0.000107 0.000018 -0.000626 -0.000316 0.000123 -0.001315 0.008470 -0.006431 0.079173 -0.000123 0.000049 0.000677 -0.000016 0.000038 0.000003 -0.041585 0.097637 0.013851 -0.000761 -0.000108 -0.000518 -0.002680 0.002778 0.004146 -0.001010 -0.000308 -0.000260 0.002126 -0.002747 0.005059 -0.279357 -0.349319 -0.514593 0.204562 0.340583 -0.599481 0.000125 -0.000207 0.000061 0.000003 -0.000024 0.000001 0.000055 0.000075 -0.000057 -0.002570 -0.000063 0.000669 0.000799 0.000183 -0.000274 -0.004989 0.079931 0.007024 -0.000234 -0.000044 0.000412 -0.000130 0.000107 -0.000005 0.339344 -0.765146 -0.008697 0.000311 -0.000092 0.000156 0.007146 -0.007056 -0.010897 0.028944 0.008353 0.002022 0.000181 -0.000322 -0.000406 -0.186451 -0.213570 -0.347275 -0.086191 -0.128260 0.258579 -0.002561 -0.002482 0.000819 0.000010 -0.000004 -0.000002 0.000327 0.000297 -0.000026 -0.077178 0.008726 -0.015330 -0.000529 0.000566 -0.000000 0.000148 -0.002291 -0.000235 0.000176 -0.000144 0.000426 -0.000534 -0.000567 -0.000068 -0.009784 0.022517 0.000251 -0.000440 -0.000360 -0.000572 0.122581 -0.133961 -0.237120 0.790933 0.215955 0.046132 0.156681 -0.203591 0.404128 0.005555 0.006340 0.010437 0.002446 0.003599 -0.007410 0.000281 0.000303 -0.000099 -0.000004 0.000001 0.000004 -0.000037 -0.000032 0.000007 0.014999 -0.002904 -0.078105 0.000174 0.000154 -0.000333 -0.000199 0.001185 -0.000560 0.000135 -0.000126 -0.000219 0.000058 0.000076 0.000025 0.005353 -0.012376 0.000277 0.000032 0.000283 0.000023 -0.348587 0.341370 0.578029 -0.093768 -0.026717 -0.023296 0.234681 -0.274771 0.529718 -0.000063 -0.000022 -0.000118 -0.002788 -0.004137 0.008268</matrix>
                  </module>
               </property>
               <property dictRef="cc:irspectrum">
                  <module cmlx:templateRef="irspectrum">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="39">53.48 90.27 135.16 145.80 167.70 177.43 318.58 344.66 364.78 480.58 533.37 545.95 619.03 763.07 766.24 804.60 992.79 1098.65 1282.37 1289.66 1331.25 1414.70 1455.38 1622.63 1631.83 1640.34 1650.89 1715.85 2375.32 2424.76 3066.21 3172.47 3231.73 3473.04 3485.08 3569.80 3584.25 3591.37 3594.83</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="39">0.000099 0.000910 0.001987 0.008717 0.004912 0.001201 0.000012 0.000033 0.004894 0.000158 0.000498 0.001728 0.002596 0.001742 0.000633 0.001187 0.000272 0.001126 0.002698 0.003703 0.003311 0.000884 0.000219 0.001309 0.001001 0.001031 0.000621 0.002207 0.002584 0.000001 0.000128 0.000106 0.000075 0.000874 0.000507 0.001557 0.001069 0.000768 0.000942</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="39">-0.008718 0.004547 0.001657 0.001499 -0.002781 -0.029993 0.029904 0.027197 -0.018787 0.026535 0.005123 0.089370 -0.027053 0.064606 0.002561 -0.004330 0.001801 0.034337 -0.000755 -0.002146 -0.002538 0.003516 -0.004489 -0.000288 0.000487 -0.069947 -0.000846 0.008647 0.007383 -0.005394 0.018155 0.005904 -0.011559 0.006933 0.003876 0.040808 -0.050130 0.008523 0.003176 0.001349 -0.001469 0.041693 -0.002777 0.002076 0.024920 0.016267 -0.030358 -0.000848 -0.015760 0.004736 0.001022 0.003384 -0.033378 0.000053 -0.006342 0.046538 -0.022179 -0.023693 -0.053403 -0.017036 0.057103 0.003051 -0.006396 0.006129 -0.000400 -0.029085 -0.003654 0.011115 -0.009075 0.000220 0.007105 0.035472 -0.015304 0.025285 -0.011310 -0.027667 -0.016253 0.001259 0.000852 -0.003962 -0.024590 0.040322 -0.009601 -0.022109 0.004693 0.050614 -0.000011 0.000796 -0.000022 0.000131 -0.005092 0.005385 -0.008525 0.002859 -0.005116 -0.008470 0.004230 -0.007497 -0.000869 0.028552 0.007104 -0.002801 -0.001433 -0.022438 0.001128 -0.004831 0.002015 -0.039114 0.000083 -0.032479 -0.003775 0.026700 -0.003415 0.006610 -0.004533 0.000062 0.030360</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.843043"
                        y3="0.424707"
                        z3="-0.001907"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="-0.116237"
                        y3="-0.170822"
                        z3="0.051739"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.184565"
                        y3="-0.437092"
                        z3="0.158141"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.122923"
                        y3="2.066599"
                        z3="0.070527"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.264492"
                        y3="-1.708476"
                        z3="0.026086"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.159478"
                        y3="-0.137583"
                        z3="0.227335"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.828059"
                        y3="-0.455177"
                        z3="1.202709"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.704229"
                        y3="-1.384001"
                        z3="-0.030532"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.588702"
                        y3="0.790219"
                        z3="0.240458"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.454735"
                        y3="-0.42214"
                        z3="-0.75058"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.335409"
                        y3="2.536729"
                        z3="0.854347"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.104553"
                        y3="2.346305"
                        z3="0.130735"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.232667"
                        y3="2.510708"
                        z3="-0.779414"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.586265"
                        y3="-0.649529"
                        z3="-0.54991"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.455433"
                        y3="-0.61485"
                        z3="1.084001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
               </bondArray>
               <formula concise="CH11N2Pt">
                  <atomArray count="1 11 2 1" elementType="C H N Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.1021</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/CH4.2H3N.Pt.H/h1H4;2*1H3;;/rCH11N2Pt/c2-4(3)1-5-4/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;6;2;5/rA:15nHPtC5N4HN4HHHH2HHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2s3;s4;s4;s4;s6;s6;/rC:2.843,.4247,-.0019;-.1162,-.1708,.0517;2.1846,-.4371,.1581;.1229,2.0666,.0705;-.2645,-1.7085,.0261;-2.1595,-.1376,.2273;1.8281,-.4552,1.2027;2.7042,-1.384,-.0305;-2.5887,.7902,.2405;1.4547,-.4221,-.7506;-.3354,2.5367,.8543;1.1046,2.3463,.1307;-.2327,2.5107,-.7794;-2.5863,-.6495,-.5499;-2.4554,-.6149,1.084;/R:/0/N:3,4,6,2,10/E:(2,3)/CRV:1.5,2.4,3.4,4.5,5.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-273.08803462</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">215.04171052</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-488.12974514</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-833.54885765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">345.41911252</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-465.48843342</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">192.40039880</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.41937354</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">24.000009179110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">24.000009179110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">48.000018358219</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-24.609098410819</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-1.743979110952</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-26.353077521770</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010337643</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010334876</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010334236</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010332173</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010331552</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010332405</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010331733</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010332062</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010331435</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="129">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="129">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="129"
                            units="nonsi:electronvolt">-398.3221 -397.3221 -283.3814 -112.2063 -64.5957 -64.3626 -63.5228 -30.2575 -29.4443 -24.5243 -19.5678 -19.4022 -18.6444 -18.5927 -17.7525 -16.8029 -16.4276 -15.9999 -15.4789 -13.1711 -12.6179 -12.0064 -11.9022 -11.3410 -4.9591 -3.7356 -3.5011 -2.9007 -1.6233 -1.2513 -1.1384 -0.8666 -0.6528 -0.5746 0.0158 0.6240 0.9547 1.7191 2.1784 2.4534 4.8769 5.2698 6.7485 7.8783 8.7214 9.3987 10.1539 11.3808 11.4814 11.8918 12.1184 12.3815 12.8112 13.4792 13.8927 14.4217 14.5226 15.0925 15.7691 16.4514 17.2187 18.2451 18.6664 18.9063 19.7793 20.3460 20.6036 21.3092 24.3639 26.0196 27.3361 28.0823 28.7053 29.0006 29.9959 31.7305 32.4863 33.0517 33.7668 34.4067 35.3204 35.9791 36.7132 37.6507 37.8859 38.2362 38.6164 39.8234 42.1949 43.7387 45.0862 45.4155 46.6843 47.2143 47.7754 47.8268 47.9800 49.3318 50.1079 51.2706 51.4788 51.6566 52.0068 52.3283 52.7006 54.3019 59.4935 61.0395 62.0257 62.5092 63.1693 64.4647 67.1170 68.1096 70.0627 70.1031 70.6799 70.7611 73.1317 73.7984 74.6977 75.3281 77.7537 85.4397 85.7147 85.9830 86.7662 1384.4390 7688.0363</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="15">0.115584 0.022946 -0.230529 -0.267123 -0.017838 -0.188983 0.172009 0.140656 0.185144 0.126121 0.172871 0.174795 0.177773 0.210908 0.205666</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="15">0.065796 -0.167948 -0.016100 0.031245 -0.048332 0.133832 0.106569 0.084486 0.120309 0.087477 0.109650 0.111899 0.112713 0.134876 0.133529</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">H Pt C N H N H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="15">0.8844 17.9771 6.2305 7.2671 1.0178 7.1890 0.8280 0.8593 0.8149 0.8739 0.8271 0.8252 0.8222 0.7891 0.7943</array>
                     <array dataType="xsd:double" dictRef="o:za" size="15">1.0000 18.0000 6.0000 7.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="15">0.1156 0.0229 -0.2305 -0.2671 -0.0178 -0.1890 0.1720 0.1407 0.1851 0.1261 0.1729 0.1748 0.1778 0.2109 0.2057</array>
                     <array dataType="xsd:double" dictRef="o:va" size="15">0.9737 2.6744 3.9370 3.2823 1.0406 3.5164 0.9698 0.9692 0.9625 1.0315 0.9704 0.9742 0.9672 0.9494 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="15">0.9737 2.6744 3.9370 3.2823 1.0406 3.5164 0.9698 0.9692 0.9625 1.0315 0.9704 0.9742 0.9672 0.9494 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="15">-0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="15">0.9545 0.3774 0.3528 0.9029 0.6117 0.2955 0.8846 0.9481 0.7095 0.9521 0.9471 0.9506 0.9401 0.9367 0.9385</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="15">0 2 1 2 1 3 1 4 1 5 1 9 2 6 2 7 2 9 3 10 3 11 3 12 5 8 5 13 5 14</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.010331383</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-273.098391123416</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">5.48784 -6.39922 -0.91138 24.19446 -22.48015 1.71431 3.56748 -3.35200 0.21548</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.95344</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.96524</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">246.20</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-273.09839112</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.13442534</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00638121</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">-272.95475204</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.00921375</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.13442534</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.14363909</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-272.95475204</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-272.95380783</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">0.01137727</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01272462</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02014728</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04424917</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-272.95380783</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.04424917</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-272.99805700</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.10033412</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
