<?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">7s6p5d1f 7s4p1d 7s4p1d 4s1p</array>
<array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 3s2p1d 2s1p</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:integer" dictRef="o:group" size="21">1 2 2 2 2 3 4 3 4 3 3 3 3 3 3 4 4 4 4 4 4</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">Pd</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">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Pd</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">Pd</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">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementType">Pd</scalar>
<scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
</list>
</list>
</module>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="-0.06343" y3="0.395789" z3="1.671288"/>
<atom elementType="O" id="a2" x3="1.80223" y3="1.22824" z3="1.695906"/>
<atom elementType="O" id="a3" x3="0.811441" y3="1.0078" z3="3.639105"/>
<atom elementType="O" id="a4" x3="-2.861408" y3="0.419184" z3="0.134996"/>
<atom elementType="O" id="a5" x3="-1.960383" y3="-0.342869" z3="2.037009"/>
<atom elementType="C" id="a6" x3="-2.919699" y3="-0.09785" z3="1.316534"/>
<atom elementType="H" id="a7" x3="-3.944712" y3="-0.31679" z3="1.660924"/>
<atom elementType="C" id="a8" x3="1.8026" y3="1.341223" z3="2.962823"/>
<atom elementType="H" id="a9" x3="2.717321" y3="1.743759" z3="3.444266"/>
<atom elementType="C" id="a10" x3="0.548868" y3="0.883265" z3="-1.142663"/>
<atom elementType="C" id="a11" x3="0.005036" y3="-0.045386" z3="-0.243191"/>
<atom elementType="C" id="a12" x3="-0.095942" y3="-1.390739" z3="-0.626194"/>
<atom elementType="C" id="a13" x3="1.076795" y3="0.45174" z3="-2.359907"/>
<atom elementType="C" id="a14" x3="1.06684" y3="-0.903223" z3="-2.689107"/>
<atom elementType="C" id="a15" x3="0.450334" y3="-1.818457" z3="-1.837185"/>
<atom elementType="H" id="a16" x3="-0.559564" y3="-2.121493" z3="0.043015"/>
<atom elementType="H" id="a17" x3="0.423496" y3="-2.879581" z3="-2.098307"/>
<atom elementType="H" id="a18" x3="0.612712" y3="1.940073" z3="-0.871771"/>
<atom elementType="H" id="a19" x3="-1.897834" y3="0.501995" z3="-0.117611"/>
<atom elementType="H" id="a20" x3="1.538793" y3="1.176515" z3="-3.035531"/>
<atom elementType="H" id="a21" x3="1.552905" y3="-1.248187" z3="-3.604852"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.0634,.3958,1.6713;1.8022,1.2282,1.6959;.8114,1.0078,3.6391;-2.8614,.4192,.135;-1.9604,-.3429,2.037;-2.9197,-.0979,1.3165;-3.9447,-.3168,1.6609;1.8026,1.3412,2.9628;2.7173,1.7438,3.4443;.5489,.8833,-1.1427;.005,-.0454,-.2432;-.0959,-1.3907,-.6262;1.0768,.4517,-2.3599;1.0668,-.9032,-2.6891;.4503,-1.8185,-1.8372;-.5596,-2.1215,.043;.4235,-2.8796,-2.0983;.6127,1.9401,-.8718;-1.8978,.502,-.1176;1.5388,1.1765,-3.0355;1.5529,-1.2482,-3.6049;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">765</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">dhs_Pd_benzene_CH_run_2_minim_F</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">106</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">239</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">924.5387916998 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">2.824e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.009 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">0.004 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.014 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">765</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">dhs_Pd_benzene_CH_run_2_minim_F</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">106</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">239</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">923.6467511715 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.760e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.008 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">0.005 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.013 sec</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="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">3000</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="Pd" id="a1" x3="-0.029671" y3="0.416648" z3="1.71345"/>
<atom elementType="O" id="a2" x3="1.835204" y3="1.249529" z3="1.783339"/>
<atom elementType="O" id="a3" x3="0.780499" y3="1.071041" z3="3.696891"/>
<atom elementType="O" id="a4" x3="-2.740396" y3="0.285772" z3="0.006702"/>
<atom elementType="O" id="a5" x3="-1.94488" y3="-0.304248" z3="2.019018"/>
<atom elementType="C" id="a6" x3="-2.861492" y3="-0.125937" z3="1.22515"/>
<atom elementType="H" id="a7" x3="-3.90367" y3="-0.327877" z3="1.525622"/>
<atom elementType="C" id="a8" x3="1.792744" y3="1.392539" z3="3.04663"/>
<atom elementType="H" id="a9" x3="2.690946" y3="1.807005" z3="3.549871"/>
<atom elementType="C" id="a10" x3="0.618792" y3="0.876961" z3="-1.102303"/>
<atom elementType="C" id="a11" x3="0.080202" y3="-0.04474" z3="-0.193662"/>
<atom elementType="C" id="a12" x3="-0.067132" y3="-1.38497" z3="-0.579753"/>
<atom elementType="C" id="a13" x3="1.040093" y3="0.452063" z3="-2.362589"/>
<atom elementType="C" id="a14" x3="0.938207" y3="-0.891519" z3="-2.722471"/>
<atom elementType="C" id="a15" x3="0.370373" y3="-1.805913" z3="-1.836315"/>
<atom elementType="H" id="a16" x3="-0.517549" y3="-2.110236" z3="0.104667"/>
<atom elementType="H" id="a17" x3="0.275623" y3="-2.857759" z3="-2.118342"/>
<atom elementType="H" id="a18" x3="0.731468" y3="1.926752" z3="-0.820231"/>
<atom elementType="H" id="a19" x3="-1.765961" y3="0.353299" z3="-0.20404"/>
<atom elementType="H" id="a20" x3="1.469623" y3="1.175378" z3="-3.060468"/>
<atom elementType="H" id="a21" x3="1.313376" y3="-1.228777" z3="-3.691618"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.0297,.4166,1.7134;1.8352,1.2495,1.7833;.7805,1.071,3.6969;-2.7404,.2858,.0067;-1.9449,-.3042,2.019;-2.8615,-.1259,1.2251;-3.9037,-.3279,1.5256;1.7927,1.3925,3.0466;2.6909,1.807,3.5499;.6188,.877,-1.1023;.0802,-.0447,-.1937;-.0671,-1.385,-.5798;1.0401,.4521,-2.3626;.9382,-.8915,-2.7225;.3704,-1.8059,-1.8363;-.5175,-2.1102,.1047;.2756,-2.8578,-2.1183;.7315,1.9268,-.8202;-1.766,.3533,-.204;1.4696,1.1754,-3.0605;1.3134,-1.2288,-3.6916;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.00656" y3="0.416954" z3="1.727084"/>
<atom elementType="O" id="a2" x3="1.861474" y3="1.265905" z3="1.858674"/>
<atom elementType="O" id="a3" x3="0.732974" y3="1.113732" z3="3.731885"/>
<atom elementType="O" id="a4" x3="-2.763479" y3="0.332029" z3="-0.021382"/>
<atom elementType="O" id="a5" x3="-1.914413" y3="-0.327773" z3="1.962839"/>
<atom elementType="C" id="a6" x3="-2.841323" y3="-0.139753" z3="1.178864"/>
<atom elementType="H" id="a7" x3="-3.87335" y3="-0.386178" z3="1.482135"/>
<atom elementType="C" id="a8" x3="1.767494" y3="1.432247" z3="3.116667"/>
<atom elementType="H" id="a9" x3="2.64163" y3="1.863739" z3="3.648507"/>
<atom elementType="C" id="a10" x3="0.697181" y3="0.844892" z3="-1.087009"/>
<atom elementType="C" id="a11" x3="0.176882" y3="-0.074935" z3="-0.16673"/>
<atom elementType="C" id="a12" x3="0.01121" y3="-1.413875" z3="-0.554163"/>
<atom elementType="C" id="a13" x3="1.021925" y3="0.434523" z3="-2.380161"/>
<atom elementType="C" id="a14" x3="0.852487" y3="-0.896701" z3="-2.759989"/>
<atom elementType="C" id="a15" x3="0.349331" y3="-1.820547" z3="-1.845477"/>
<atom elementType="H" id="a16" x3="-0.406975" y3="-2.142653" z3="0.146979"/>
<atom elementType="H" id="a17" x3="0.209878" y3="-2.864193" z3="-2.139098"/>
<atom elementType="H" id="a18" x3="0.844541" y3="1.88788" z3="-0.796359"/>
<atom elementType="H" id="a19" x3="-1.800233" y3="0.453195" z3="-0.258704"/>
<atom elementType="H" id="a20" x3="1.410613" y3="1.16322" z3="-3.095779"/>
<atom elementType="H" id="a21" x3="1.121993" y3="-1.2167" z3="-3.769235"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0066,.417,1.7271;1.8615,1.2659,1.8587;.733,1.1137,3.7319;-2.7635,.332,-.0214;-1.9144,-.3278,1.9628;-2.8413,-.1398,1.1789;-3.8733,-.3862,1.4821;1.7675,1.4322,3.1167;2.6416,1.8637,3.6485;.6972,.8449,-1.087;.1769,-.0749,-.1667;.0112,-1.4139,-.5542;1.0219,.4345,-2.3802;.8525,-.8967,-2.76;.3493,-1.8205,-1.8455;-.407,-2.1427,.147;.2099,-2.8642,-2.1391;.8445,1.8879,-.7964;-1.8002,.4532,-.2587;1.4106,1.1632,-3.0958;1.122,-1.2167,-3.7692;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.04414" y3="0.411522" z3="1.753478"/>
<atom elementType="O" id="a2" x3="1.898789" y3="1.25304" z3="1.930177"/>
<atom elementType="O" id="a3" x3="0.695506" y3="1.183527" z3="3.761697"/>
<atom elementType="O" id="a4" x3="-2.670504" y3="0.277857" z3="-0.10705"/>
<atom elementType="O" id="a5" x3="-1.894405" y3="-0.312249" z3="1.925171"/>
<atom elementType="C" id="a6" x3="-2.790837" y3="-0.1559" z3="1.103772"/>
<atom elementType="H" id="a7" x3="-3.833665" y3="-0.393449" z3="1.377246"/>
<atom elementType="C" id="a8" x3="1.755068" y3="1.472006" z3="3.175774"/>
<atom elementType="H" id="a9" x3="2.60943" y3="1.920773" z3="3.724476"/>
<atom elementType="C" id="a10" x3="0.728724" y3="0.829296" z3="-1.062925"/>
<atom elementType="C" id="a11" x3="0.243992" y3="-0.097222" z3="-0.130118"/>
<atom elementType="C" id="a12" x3="0.032609" y3="-1.426203" z3="-0.529954"/>
<atom elementType="C" id="a13" x3="0.969558" y3="0.436683" z3="-2.380413"/>
<atom elementType="C" id="a14" x3="0.750249" y3="-0.883022" z3="-2.773216"/>
<atom elementType="C" id="a15" x3="0.286854" y3="-1.814991" z3="-1.845891"/>
<atom elementType="H" id="a16" x3="-0.341792" y3="-2.163718" z3="0.186095"/>
<atom elementType="H" id="a17" x3="0.119258" y3="-2.852388" z3="-2.146759"/>
<atom elementType="H" id="a18" x3="0.927378" y3="1.859616" z3="-0.757682"/>
<atom elementType="H" id="a19" x3="-1.70548" y3="0.39725" z3="-0.316443"/>
<atom elementType="H" id="a20" x3="1.338761" y3="1.169042" z3="-3.102888"/>
<atom elementType="H" id="a21" x3="0.942767" y3="-1.186459" z3="-3.804996"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0441,.4115,1.7535;1.8988,1.253,1.9302;.6955,1.1835,3.7617;-2.6705,.2779,-.1071;-1.8944,-.3122,1.9252;-2.7908,-.1559,1.1038;-3.8337,-.3934,1.3772;1.7551,1.472,3.1758;2.6094,1.9208,3.7245;.7287,.8293,-1.0629;.244,-.0972,-.1301;.0326,-1.4262,-.53;.9696,.4367,-2.3804;.7502,-.883,-2.7732;.2869,-1.815,-1.8459;-.3418,-2.1637,.1861;.1193,-2.8524,-2.1468;.9274,1.8596,-.7577;-1.7055,.3972,-.3164;1.3388,1.169,-3.1029;.9428,-1.1865,-3.805;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.074161" y3="0.392614" z3="1.767176"/>
<atom elementType="O" id="a2" x3="1.922678" y3="1.23914" z3="1.976296"/>
<atom elementType="O" id="a3" x3="0.664068" y3="1.233784" z3="3.772756"/>
<atom elementType="O" id="a4" x3="-2.614154" y3="0.28921" z3="-0.142313"/>
<atom elementType="O" id="a5" x3="-1.872229" y3="-0.325859" z3="1.889886"/>
<atom elementType="C" id="a6" x3="-2.756671" y3="-0.162012" z3="1.060657"/>
<atom elementType="H" id="a7" x3="-3.803428" y3="-0.406706" z3="1.312323"/>
<atom elementType="C" id="a8" x3="1.740104" y3="1.502996" z3="3.208501"/>
<atom elementType="H" id="a9" x3="2.576937" y3="1.97335" z3="3.765848"/>
<atom elementType="C" id="a10" x3="0.746352" y3="0.810851" z3="-1.046261"/>
<atom elementType="C" id="a11" x3="0.289946" y3="-0.125113" z3="-0.108257"/>
<atom elementType="C" id="a12" x3="0.047884" y3="-1.44497" z3="-0.51961"/>
<atom elementType="C" id="a13" x3="0.935572" y3="0.434798" z3="-2.377996"/>
<atom elementType="C" id="a14" x3="0.688448" y3="-0.876358" z3="-2.781099"/>
<atom elementType="C" id="a15" x3="0.251871" y3="-1.817206" z3="-1.849098"/>
<atom elementType="H" id="a16" x3="-0.300841" y3="-2.190407" z3="0.200973"/>
<atom elementType="H" id="a17" x3="0.066469" y3="-2.849454" z3="-2.157178"/>
<atom elementType="H" id="a18" x3="0.972464" y3="1.832808" z3="-0.731191"/>
<atom elementType="H" id="a19" x3="-1.649016" y3="0.406558" z3="-0.335426"/>
<atom elementType="H" id="a20" x3="1.28824" y3="1.173302" z3="-3.102584"/>
<atom elementType="H" id="a21" x3="0.837545" y3="-1.166316" z3="-3.823856"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0742,.3926,1.7672;1.9227,1.2391,1.9763;.6641,1.2338,3.7728;-2.6142,.2892,-.1423;-1.8722,-.3259,1.8899;-2.7567,-.162,1.0607;-3.8034,-.4067,1.3123;1.7401,1.503,3.2085;2.5769,1.9733,3.7658;.7464,.8109,-1.0463;.2899,-.1251,-.1083;.0479,-1.445,-.5196;.9356,.4348,-2.378;.6884,-.8764,-2.7811;.2519,-1.8172,-1.8491;-.3008,-2.1904,.201;.0665,-2.8495,-2.1572;.9725,1.8328,-.7312;-1.649,.4066,-.3354;1.2882,1.1733,-3.1026;.8375,-1.1663,-3.8239;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.090296" y3="0.381619" z3="1.769175"/>
<atom elementType="O" id="a2" x3="1.926874" y3="1.249798" z3="1.988506"/>
<atom elementType="O" id="a3" x3="0.65301" y3="1.252768" z3="3.774924"/>
<atom elementType="O" id="a4" x3="-2.605526" y3="0.307081" z3="-0.139104"/>
<atom elementType="O" id="a5" x3="-1.852117" y3="-0.354139" z3="1.872734"/>
<atom elementType="C" id="a6" x3="-2.74144" y3="-0.179374" z3="1.051983"/>
<atom elementType="H" id="a7" x3="-3.785066" y3="-0.441409" z3="1.298435"/>
<atom elementType="C" id="a8" x3="1.73004" y3="1.527069" z3="3.215714"/>
<atom elementType="H" id="a9" x3="2.55651" y3="2.015638" z3="3.772862"/>
<atom elementType="C" id="a10" x3="0.767011" y3="0.797957" z3="-1.037203"/>
<atom elementType="C" id="a11" x3="0.307406" y3="-0.139431" z3="-0.101872"/>
<atom elementType="C" id="a12" x3="0.038889" y3="-1.45102" z3="-0.522315"/>
<atom elementType="C" id="a13" x3="0.939037" y3="0.43001" z3="-2.374099"/>
<atom elementType="C" id="a14" x3="0.670063" y3="-0.874143" z3="-2.785205"/>
<atom elementType="C" id="a15" x3="0.226387" y3="-1.81521" z3="-1.85627"/>
<atom elementType="H" id="a16" x3="-0.313664" y3="-2.196945" z3="0.195749"/>
<atom elementType="H" id="a17" x3="0.023261" y3="-2.842271" z3="-2.170581"/>
<atom elementType="H" id="a18" x3="1.013032" y3="1.813154" z3="-0.714955"/>
<atom elementType="H" id="a19" x3="-1.642695" y3="0.433629" z3="-0.332424"/>
<atom elementType="H" id="a20" x3="1.296788" y3="1.169084" z3="-3.095641"/>
<atom elementType="H" id="a21" x3="0.808303" y3="-1.158856" z3="-3.830865"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0903,.3816,1.7692;1.9269,1.2498,1.9885;.653,1.2528,3.7749;-2.6055,.3071,-.1391;-1.8521,-.3541,1.8727;-2.7414,-.1794,1.052;-3.7851,-.4414,1.2984;1.73,1.5271,3.2157;2.5565,2.0156,3.7729;.767,.798,-1.0372;.3074,-.1394,-.1019;.0389,-1.451,-.5223;.939,.43,-2.3741;.6701,-.8741,-2.7852;.2264,-1.8152,-1.8563;-.3137,-2.1969,.1957;.0233,-2.8423,-2.1706;1.013,1.8132,-.715;-1.6427,.4336,-.3324;1.2968,1.1691,-3.0956;.8083,-1.1589,-3.8309;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.100273" y3="0.36805" z3="1.767422"/>
<atom elementType="O" id="a2" x3="1.92257" y3="1.264325" z3="1.986061"/>
<atom elementType="O" id="a3" x3="0.64912" y3="1.260775" z3="3.773364"/>
<atom elementType="O" id="a4" x3="-2.608891" y3="0.335936" z3="-0.116984"/>
<atom elementType="O" id="a5" x3="-1.834989" y3="-0.389346" z3="1.863336"/>
<atom elementType="C" id="a6" x3="-2.733377" y3="-0.194772" z3="1.057466"/>
<atom elementType="H" id="a7" x3="-3.772851" y3="-0.475056" z3="1.300327"/>
<atom elementType="C" id="a8" x3="1.72072" y3="1.548001" z3="3.211047"/>
<atom elementType="H" id="a9" x3="2.539301" y3="2.056525" z3="3.762149"/>
<atom elementType="C" id="a10" x3="0.78292" y3="0.785986" z3="-1.030081"/>
<atom elementType="C" id="a11" x3="0.308803" y3="-0.15131" z3="-0.101715"/>
<atom elementType="C" id="a12" x3="0.022468" y3="-1.456062" z3="-0.530932"/>
<atom elementType="C" id="a13" x3="0.9540" y3="0.424086" z3="-2.368868"/>
<atom elementType="C" id="a14" x3="0.669551" y3="-0.874074" z3="-2.788627"/>
<atom elementType="C" id="a15" x3="0.209432" y3="-1.814136" z3="-1.866409"/>
<atom elementType="H" id="a16" x3="-0.342764" y3="-2.201177" z3="0.181579"/>
<atom elementType="H" id="a17" x3="-0.007291" y3="-2.836312" z3="-2.187636"/>
<atom elementType="H" id="a18" x3="1.041534" y3="1.795696" z3="-0.70056"/>
<atom elementType="H" id="a19" x3="-1.647704" y3="0.470325" z3="-0.311901"/>
<atom elementType="H" id="a20" x3="1.322793" y3="1.163216" z3="-3.084786"/>
<atom elementType="H" id="a21" x3="0.81078" y3="-1.155668" z3="-3.834703"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.1003,.368,1.7674;1.9226,1.2643,1.9861;.6491,1.2608,3.7734;-2.6089,.3359,-.117;-1.835,-.3893,1.8633;-2.7334,-.1948,1.0575;-3.7729,-.4751,1.3003;1.7207,1.548,3.211;2.5393,2.0565,3.7621;.7829,.786,-1.0301;.3088,-.1513,-.1017;.0225,-1.4561,-.5309;.954,.4241,-2.3689;.6696,-.8741,-2.7886;.2094,-1.8141,-1.8664;-.3428,-2.2012,.1816;-.0073,-2.8363,-2.1876;1.0415,1.7957,-.7006;-1.6477,.4703,-.3119;1.3228,1.1632,-3.0848;.8108,-1.1557,-3.8347;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.101544" y3="0.364996" z3="1.764622"/>
<atom elementType="O" id="a2" x3="1.913121" y3="1.283984" z3="1.975082"/>
<atom elementType="O" id="a3" x3="0.655267" y3="1.256608" z3="3.773376"/>
<atom elementType="O" id="a4" x3="-2.617982" y3="0.338854" z3="-0.099688"/>
<atom elementType="O" id="a5" x3="-1.826568" y3="-0.410991" z3="1.865175"/>
<atom elementType="C" id="a6" x3="-2.731425" y3="-0.210317" z3="1.067666"/>
<atom elementType="H" id="a7" x3="-3.767572" y3="-0.501188" z3="1.31197"/>
<atom elementType="C" id="a8" x3="1.717404" y3="1.560858" z3="3.202657"/>
<atom elementType="H" id="a9" x3="2.533363" y3="2.081054" z3="3.746879"/>
<atom elementType="C" id="a10" x3="0.796503" y3="0.78121" z3="-1.026321"/>
<atom elementType="C" id="a11" x3="0.301136" y3="-0.151842" z3="-0.104696"/>
<atom elementType="C" id="a12" x3="0.001791" y3="-1.451909" z3="-0.539172"/>
<atom elementType="C" id="a13" x3="0.97462" y3="0.420242" z3="-2.364186"/>
<atom elementType="C" id="a14" x3="0.677294" y3="-0.873329" z3="-2.789422"/>
<atom elementType="C" id="a15" x3="0.196031" y3="-1.809066" z3="-1.873808"/>
<atom elementType="H" id="a16" x3="-0.379668" y3="-2.193725" z3="0.168225"/>
<atom elementType="H" id="a17" x3="-0.031163" y3="-2.827569" z3="-2.199465"/>
<atom elementType="H" id="a18" x3="1.065533" y3="1.786549" z3="-0.692011"/>
<atom elementType="H" id="a19" x3="-1.658025" y3="0.479456" z3="-0.297958"/>
<atom elementType="H" id="a20" x3="1.359456" y3="1.156182" z3="-3.074921"/>
<atom elementType="H" id="a21" x3="0.82574" y3="-1.155048" z3="-3.834456"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.1015,.365,1.7646;1.9131,1.284,1.9751;.6553,1.2566,3.7734;-2.618,.3389,-.0997;-1.8266,-.411,1.8652;-2.7314,-.2103,1.0677;-3.7676,-.5012,1.312;1.7174,1.5609,3.2027;2.5334,2.0811,3.7469;.7965,.7812,-1.0263;.3011,-.1518,-.1047;.0018,-1.4519,-.5392;.9746,.4202,-2.3642;.6773,-.8733,-2.7894;.196,-1.8091,-1.8738;-.3797,-2.1937,.1682;-.0312,-2.8276,-2.1995;1.0655,1.7865,-.692;-1.658,.4795,-.298;1.3595,1.1562,-3.0749;.8257,-1.155,-3.8345;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.098513" y3="0.361653" z3="1.76288"/>
<atom elementType="O" id="a2" x3="1.905641" y3="1.291136" z3="1.966427"/>
<atom elementType="O" id="a3" x3="0.660007" y3="1.24998" z3="3.773006"/>
<atom elementType="O" id="a4" x3="-2.621821" y3="0.345825" z3="-0.087779"/>
<atom elementType="O" id="a5" x3="-1.826592" y3="-0.421492" z3="1.869008"/>
<atom elementType="C" id="a6" x3="-2.733082" y3="-0.212397" z3="1.075268"/>
<atom elementType="H" id="a7" x3="-3.768984" y3="-0.504256" z3="1.319595"/>
<atom elementType="C" id="a8" x3="1.7159" y3="1.563748" z3="3.196021"/>
<atom elementType="H" id="a9" x3="2.53153" y3="2.089966" z3="3.735012"/>
<atom elementType="C" id="a10" x3="0.798471" y3="0.779686" z3="-1.025549"/>
<atom elementType="C" id="a11" x3="0.293297" y3="-0.151937" z3="-0.107773"/>
<atom elementType="C" id="a12" x3="-0.005111" y3="-1.45172" z3="-0.543773"/>
<atom elementType="C" id="a13" x3="0.983663" y3="0.418703" z3="-2.362086"/>
<atom elementType="C" id="a14" x3="0.684896" y3="-0.873917" z3="-2.789612"/>
<atom elementType="C" id="a15" x3="0.196053" y3="-1.808823" z3="-1.877508"/>
<atom elementType="H" id="a16" x3="-0.392968" y3="-2.192807" z3="0.16093"/>
<atom elementType="H" id="a17" x3="-0.03192" y3="-2.826554" z3="-2.204996"/>
<atom elementType="H" id="a18" x3="1.067558" y3="1.784303" z3="-0.689329"/>
<atom elementType="H" id="a19" x3="-1.66147" y3="0.485584" z3="-0.285938"/>
<atom elementType="H" id="a20" x3="1.374612" y3="1.153867" z3="-3.070271"/>
<atom elementType="H" id="a21" x3="0.838206" y3="-1.155541" z3="-3.833984"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0985,.3617,1.7629;1.9056,1.2911,1.9664;.66,1.25,3.773;-2.6218,.3458,-.0878;-1.8266,-.4215,1.869;-2.7331,-.2124,1.0753;-3.769,-.5043,1.3196;1.7159,1.5637,3.196;2.5315,2.09,3.735;.7985,.7797,-1.0255;.2933,-.1519,-.1078;-.0051,-1.4517,-.5438;.9837,.4187,-2.3621;.6849,-.8739,-2.7896;.1961,-1.8088,-1.8775;-.393,-2.1928,.1609;-.0319,-2.8266,-2.205;1.0676,1.7843,-.6893;-1.6615,.4856,-.2859;1.3746,1.1539,-3.0703;.8382,-1.1555,-3.834;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.096483" y3="0.360363" z3="1.762294"/>
<atom elementType="O" id="a2" x3="1.900121" y3="1.298127" z3="1.961662"/>
<atom elementType="O" id="a3" x3="0.663195" y3="1.246308" z3="3.773971"/>
<atom elementType="O" id="a4" x3="-2.622808" y3="0.345634" z3="-0.081835"/>
<atom elementType="O" id="a5" x3="-1.82615" y3="-0.42989" z3="1.871777"/>
<atom elementType="C" id="a6" x3="-2.732845" y3="-0.216666" z3="1.079077"/>
<atom elementType="H" id="a7" x3="-3.768712" y3="-0.508699" z3="1.323614"/>
<atom elementType="C" id="a8" x3="1.714361" y3="1.567693" z3="3.192708"/>
<atom elementType="H" id="a9" x3="2.529023" y3="2.099225" z3="3.727923"/>
<atom elementType="C" id="a10" x3="0.803331" y3="0.778275" z3="-1.024487"/>
<atom elementType="C" id="a11" x3="0.290831" y3="-0.151786" z3="-0.109125"/>
<atom elementType="C" id="a12" x3="-0.011078" y3="-1.450222" z3="-0.546648"/>
<atom elementType="C" id="a13" x3="0.990715" y3="0.417555" z3="-2.360589"/>
<atom elementType="C" id="a14" x3="0.687395" y3="-0.873449" z3="-2.78996"/>
<atom elementType="C" id="a15" x3="0.192281" y3="-1.807124" z3="-1.880223"/>
<atom elementType="H" id="a16" x3="-0.403702" y3="-2.190423" z3="0.156343"/>
<atom elementType="H" id="a17" x3="-0.038615" y3="-2.823729" z3="-2.209111"/>
<atom elementType="H" id="a18" x3="1.07605" y3="1.781244" z3="-0.686363"/>
<atom elementType="H" id="a19" x3="-1.662363" y3="0.485852" z3="-0.2801"/>
<atom elementType="H" id="a20" x3="1.387359" y3="1.151337" z3="-3.067031"/>
<atom elementType="H" id="a21" x3="0.841526" y3="-1.154617" z3="-3.834347"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0965,.3604,1.7623;1.9001,1.2981,1.9617;.6632,1.2463,3.774;-2.6228,.3456,-.0818;-1.8261,-.4299,1.8718;-2.7328,-.2167,1.0791;-3.7687,-.5087,1.3236;1.7144,1.5677,3.1927;2.529,2.0992,3.7279;.8033,.7783,-1.0245;.2908,-.1518,-.1091;-.0111,-1.4502,-.5466;.9907,.4176,-2.3606;.6874,-.8734,-2.79;.1923,-1.8071,-1.8802;-.4037,-2.1904,.1563;-.0386,-2.8237,-2.2091;1.076,1.7812,-.6864;-1.6624,.4859,-.2801;1.3874,1.1513,-3.067;.8415,-1.1546,-3.8343;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.094588" y3="0.355347" z3="1.762694"/>
<atom elementType="O" id="a2" x3="1.894862" y3="1.301603" z3="1.958324"/>
<atom elementType="O" id="a3" x3="0.66483" y3="1.245232" z3="3.775272"/>
<atom elementType="O" id="a4" x3="-2.620813" y3="0.350604" z3="-0.074761"/>
<atom elementType="O" id="a5" x3="-1.826727" y3="-0.441474" z3="1.873817"/>
<atom elementType="C" id="a6" x3="-2.732327" y3="-0.218933" z3="1.082118"/>
<atom elementType="H" id="a7" x3="-3.769147" y3="-0.508845" z3="1.325395"/>
<atom elementType="C" id="a8" x3="1.711519" y3="1.572788" z3="3.189672"/>
<atom elementType="H" id="a9" x3="2.523864" y3="2.113065" z3="3.71959"/>
<atom elementType="C" id="a10" x3="0.807985" y3="0.775315" z3="-1.022584"/>
<atom elementType="C" id="a11" x3="0.290724" y3="-0.154687" z3="-0.109777"/>
<atom elementType="C" id="a12" x3="-0.014412" y3="-1.451473" z3="-0.5497"/>
<atom elementType="C" id="a13" x3="0.995643" y3="0.416433" z3="-2.358983"/>
<atom elementType="C" id="a14" x3="0.688135" y3="-0.872734" z3="-2.791087"/>
<atom elementType="C" id="a15" x3="0.189276" y3="-1.806641" z3="-1.883837"/>
<atom elementType="H" id="a16" x3="-0.409542" y3="-2.192017" z3="0.151511"/>
<atom elementType="H" id="a17" x3="-0.04404" y3="-2.822027" z3="-2.214722"/>
<atom elementType="H" id="a18" x3="1.084235" y3="1.776309" z3="-0.681534"/>
<atom elementType="H" id="a19" x3="-1.659889" y3="0.489415" z3="-0.272163"/>
<atom elementType="H" id="a20" x3="1.396146" y3="1.149853" z3="-3.063613"/>
<atom elementType="H" id="a21" x3="0.841489" y3="-1.152123" z3="-3.836082"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0946,.3553,1.7627;1.8949,1.3016,1.9583;.6648,1.2452,3.7753;-2.6208,.3506,-.0748;-1.8267,-.4415,1.8738;-2.7323,-.2189,1.0821;-3.7691,-.5088,1.3254;1.7115,1.5728,3.1897;2.5239,2.1131,3.7196;.808,.7753,-1.0226;.2907,-.1547,-.1098;-.0144,-1.4515,-.5497;.9956,.4164,-2.359;.6881,-.8727,-2.7911;.1893,-1.8066,-1.8838;-.4095,-2.192,.1515;-.044,-2.822,-2.2147;1.0842,1.7763,-.6815;-1.6599,.4894,-.2722;1.3961,1.1499,-3.0636;.8415,-1.1521,-3.8361;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.094532" y3="0.350228" z3="1.763866"/>
<atom elementType="O" id="a2" x3="1.891748" y3="1.30418" z3="1.957152"/>
<atom elementType="O" id="a3" x3="0.666017" y3="1.248274" z3="3.777197"/>
<atom elementType="O" id="a4" x3="-2.618855" y3="0.352123" z3="-0.070212"/>
<atom elementType="O" id="a5" x3="-1.826615" y3="-0.452551" z3="1.874398"/>
<atom elementType="C" id="a6" x3="-2.73141" y3="-0.223276" z3="1.08349"/>
<atom elementType="H" id="a7" x3="-3.768865" y3="-0.511951" z3="1.325617"/>
<atom elementType="C" id="a8" x3="1.70913" y3="1.57978" z3="3.187889"/>
<atom elementType="H" id="a9" x3="2.518499" y3="2.129483" z3="3.712631"/>
<atom elementType="C" id="a10" x3="0.814909" y3="0.771622" z3="-1.019584"/>
<atom elementType="C" id="a11" x3="0.293521" y3="-0.158435" z3="-0.109166"/>
<atom elementType="C" id="a12" x3="-0.018311" y3="-1.452422" z3="-0.552423"/>
<atom elementType="C" id="a13" x3="1.000523" y3="0.415346" z3="-2.356969"/>
<atom elementType="C" id="a14" x3="0.686643" y3="-0.871169" z3="-2.792402"/>
<atom elementType="C" id="a15" x3="0.183461" y3="-1.805093" z3="-1.88756"/>
<atom elementType="H" id="a16" x3="-0.416176" y3="-2.193162" z3="0.147004"/>
<atom elementType="H" id="a17" x3="-0.054473" y3="-2.818592" z3="-2.220913"/>
<atom elementType="H" id="a18" x3="1.096876" y3="1.769833" z3="-0.675067"/>
<atom elementType="H" id="a19" x3="-1.65793" y3="0.490791" z3="-0.267436"/>
<atom elementType="H" id="a20" x3="1.404822" y3="1.148447" z3="-3.05976"/>
<atom elementType="H" id="a21" x3="0.838354" y3="-1.148444" z3="-3.838203"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0945,.3502,1.7639;1.8917,1.3042,1.9572;.666,1.2483,3.7772;-2.6189,.3521,-.0702;-1.8266,-.4526,1.8744;-2.7314,-.2233,1.0835;-3.7689,-.512,1.3256;1.7091,1.5798,3.1879;2.5185,2.1295,3.7126;.8149,.7716,-1.0196;.2935,-.1584,-.1092;-.0183,-1.4524,-.5524;1.0005,.4153,-2.357;.6866,-.8712,-2.7924;.1835,-1.8051,-1.8876;-.4162,-2.1932,.147;-.0545,-2.8186,-2.2209;1.0969,1.7698,-.6751;-1.6579,.4908,-.2674;1.4048,1.1484,-3.0598;.8384,-1.1484,-3.8382;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.094977" y3="0.344071" z3="1.765728"/>
<atom elementType="O" id="a2" x3="1.890302" y3="1.304016" z3="1.956717"/>
<atom elementType="O" id="a3" x3="0.668462" y3="1.254273" z3="3.779931"/>
<atom elementType="O" id="a4" x3="-2.617892" y3="0.352169" z3="-0.067328"/>
<atom elementType="O" id="a5" x3="-1.828307" y3="-0.462134" z3="1.874474"/>
<atom elementType="C" id="a6" x3="-2.732225" y3="-0.227283" z3="1.084149"/>
<atom elementType="H" id="a7" x3="-3.770512" y3="-0.513941" z3="1.325093"/>
<atom elementType="C" id="a8" x3="1.708257" y3="1.587109" z3="3.186117"/>
<atom elementType="H" id="a9" x3="2.514844" y3="2.146787" z3="3.704616"/>
<atom elementType="C" id="a10" x3="0.821586" y3="0.76767" z3="-1.015657"/>
<atom elementType="C" id="a11" x3="0.297067" y3="-0.163097" z3="-0.107809"/>
<atom elementType="C" id="a12" x3="-0.021365" y3="-1.454102" z3="-0.555003"/>
<atom elementType="C" id="a13" x3="1.004811" y3="0.414688" z3="-2.354322"/>
<atom elementType="C" id="a14" x3="0.685043" y3="-0.86904" z3="-2.793615"/>
<atom elementType="C" id="a15" x3="0.17812" y3="-1.803508" z3="-1.891311"/>
<atom elementType="H" id="a16" x3="-0.421497" y3="-2.195428" z3="0.142485"/>
<atom elementType="H" id="a17" x3="-0.064464" y3="-2.814951" z3="-2.227543"/>
<atom elementType="H" id="a18" x3="1.108841" y3="1.763057" z3="-0.667342"/>
<atom elementType="H" id="a19" x3="-1.657073" y3="0.490328" z3="-0.264469"/>
<atom elementType="H" id="a20" x3="1.411971" y3="1.148125" z3="-3.055108"/>
<atom elementType="H" id="a21" x3="0.835454" y3="-1.143796" z3="-3.840257"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.095,.3441,1.7657;1.8903,1.304,1.9567;.6685,1.2543,3.7799;-2.6179,.3522,-.0673;-1.8283,-.4621,1.8745;-2.7322,-.2273,1.0841;-3.7705,-.5139,1.3251;1.7083,1.5871,3.1861;2.5148,2.1468,3.7046;.8216,.7677,-1.0157;.2971,-.1631,-.1078;-.0214,-1.4541,-.555;1.0048,.4147,-2.3543;.685,-.869,-2.7936;.1781,-1.8035,-1.8913;-.4215,-2.1954,.1425;-.0645,-2.815,-2.2275;1.1088,1.7631,-.6673;-1.6571,.4903,-.2645;1.412,1.1481,-3.0551;.8355,-1.1438,-3.8403;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.095063" y3="0.342245" z3="1.766917"/>
<atom elementType="O" id="a2" x3="1.891618" y3="1.301221" z3="1.957009"/>
<atom elementType="O" id="a3" x3="0.671636" y3="1.258835" z3="3.782005"/>
<atom elementType="O" id="a4" x3="-2.619607" y3="0.348334" z3="-0.069485"/>
<atom elementType="O" id="a5" x3="-1.831568" y3="-0.461925" z3="1.874291"/>
<atom elementType="C" id="a6" x3="-2.735145" y3="-0.228452" z3="1.083389"/>
<atom elementType="H" id="a7" x3="-3.773832" y3="-0.513685" z3="1.32423"/>
<atom elementType="C" id="a8" x3="1.710536" y3="1.589007" z3="3.185533"/>
<atom elementType="H" id="a9" x3="2.517438" y3="2.151074" z3="3.701042"/>
<atom elementType="C" id="a10" x3="0.823187" y3="0.766947" z3="-1.013633"/>
<atom elementType="C" id="a11" x3="0.298697" y3="-0.164542" z3="-0.106612"/>
<atom elementType="C" id="a12" x3="-0.021442" y3="-1.454655" z3="-0.555224"/>
<atom elementType="C" id="a13" x3="1.005653" y3="0.41524" z3="-2.35283"/>
<atom elementType="C" id="a14" x3="0.684852" y3="-0.867729" z3="-2.793491"/>
<atom elementType="C" id="a15" x3="0.177269" y3="-1.80269" z3="-1.891916"/>
<atom elementType="H" id="a16" x3="-0.4220" y3="-2.196309" z3="0.14167"/>
<atom elementType="H" id="a17" x3="-0.066604" y3="-2.813483" z3="-2.229189"/>
<atom elementType="H" id="a18" x3="1.111378" y3="1.76166" z3="-0.66416"/>
<atom elementType="H" id="a19" x3="-1.658957" y3="0.486225" z3="-0.266713"/>
<atom elementType="H" id="a20" x3="1.412854" y3="1.149289" z3="-3.052952"/>
<atom elementType="H" id="a21" x3="0.835371" y3="-1.141598" z3="-3.840335"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0951,.3422,1.7669;1.8916,1.3012,1.957;.6716,1.2588,3.782;-2.6196,.3483,-.0695;-1.8316,-.4619,1.8743;-2.7351,-.2285,1.0834;-3.7738,-.5137,1.3242;1.7105,1.589,3.1855;2.5174,2.1511,3.701;.8232,.7669,-1.0136;.2987,-.1645,-.1066;-.0214,-1.4547,-.5552;1.0057,.4152,-2.3528;.6849,-.8677,-2.7935;.1773,-1.8027,-1.8919;-.422,-2.1963,.1417;-.0666,-2.8135,-2.2292;1.1114,1.7617,-.6642;-1.659,.4862,-.2667;1.4129,1.1493,-3.053;.8354,-1.1416,-3.8403;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.094407" y3="0.34538" z3="1.767055"/>
<atom elementType="O" id="a2" x3="1.895438" y3="1.295414" z3="1.957899"/>
<atom elementType="O" id="a3" x3="0.674572" y3="1.260707" z3="3.782702"/>
<atom elementType="O" id="a4" x3="-2.623568" y3="0.342129" z3="-0.076504"/>
<atom elementType="O" id="a5" x3="-1.836033" y3="-0.450992" z3="1.873743"/>
<atom elementType="C" id="a6" x3="-2.73977" y3="-0.22558" z3="1.081154"/>
<atom elementType="H" id="a7" x3="-3.778433" y3="-0.510015" z3="1.32292"/>
<atom elementType="C" id="a8" x3="1.715578" y3="1.58397" z3="3.186247"/>
<atom elementType="H" id="a9" x3="2.526416" y3="2.139319" z3="3.70298"/>
<atom elementType="C" id="a10" x3="0.81827" y3="0.7701" z3="-1.014259"/>
<atom elementType="C" id="a11" x3="0.297938" y3="-0.162213" z3="-0.10586"/>
<atom elementType="C" id="a12" x3="-0.017517" y3="-1.454154" z3="-0.552581"/>
<atom elementType="C" id="a13" x3="1.001906" y3="0.417135" z3="-2.353056"/>
<atom elementType="C" id="a14" x3="0.686265" y3="-0.867716" z3="-2.791869"/>
<atom elementType="C" id="a15" x3="0.182258" y3="-1.803245" z3="-1.888727"/>
<atom elementType="H" id="a16" x3="-0.415811" y3="-2.195947" z3="0.145481"/>
<atom elementType="H" id="a17" x3="-0.058341" y3="-2.81528" z3="-2.224653"/>
<atom elementType="H" id="a18" x3="1.101954" y3="1.766839" z3="-0.666881"/>
<atom elementType="H" id="a19" x3="-1.663017" y3="0.479732" z3="-0.273787"/>
<atom elementType="H" id="a20" x3="1.405555" y3="1.152108" z3="-3.054271"/>
<atom elementType="H" id="a21" x3="0.838331" y3="-1.142682" z3="-3.838186"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0944,.3454,1.7671;1.8954,1.2954,1.9579;.6746,1.2607,3.7827;-2.6236,.3421,-.0765;-1.836,-.451,1.8737;-2.7398,-.2256,1.0812;-3.7784,-.51,1.3229;1.7156,1.584,3.1862;2.5264,2.1393,3.703;.8183,.7701,-1.0143;.2979,-.1622,-.1059;-.0175,-1.4542,-.5526;1.0019,.4171,-2.3531;.6863,-.8677,-2.7919;.1823,-1.8032,-1.8887;-.4158,-2.1959,.1455;-.0583,-2.8153,-2.2247;1.102,1.7668,-.6669;-1.663,.4797,-.2738;1.4056,1.1521,-3.0543;.8383,-1.1427,-3.8382;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.092883" y3="0.3478" z3="1.766608"/>
<atom elementType="O" id="a2" x3="1.895967" y3="1.2936" z3="1.956498"/>
<atom elementType="O" id="a3" x3="0.67791" y3="1.260119" z3="3.783421"/>
<atom elementType="O" id="a4" x3="-2.627058" y3="0.338458" z3="-0.079573"/>
<atom elementType="O" id="a5" x3="-1.838825" y3="-0.44547" z3="1.873935"/>
<atom elementType="C" id="a6" x3="-2.742852" y3="-0.224562" z3="1.080587"/>
<atom elementType="H" id="a7" x3="-3.781364" y3="-0.50898" z3="1.323064"/>
<atom elementType="C" id="a8" x3="1.71894" y3="1.580648" z3="3.18559"/>
<atom elementType="H" id="a9" x3="2.532825" y3="2.13187" z3="3.702047"/>
<atom elementType="C" id="a10" x3="0.815273" y3="0.772421" z3="-1.014694"/>
<atom elementType="C" id="a11" x3="0.295448" y3="-0.159827" z3="-0.105961"/>
<atom elementType="C" id="a12" x3="-0.016599" y3="-1.453078" z3="-0.551277"/>
<atom elementType="C" id="a13" x3="1.001134" y3="0.418188" z3="-2.352792"/>
<atom elementType="C" id="a14" x3="0.688526" y3="-0.86783" z3="-2.79043"/>
<atom elementType="C" id="a15" x3="0.185384" y3="-1.803296" z3="-1.886821"/>
<atom elementType="H" id="a16" x3="-0.414503" y3="-2.194663" z3="0.14724"/>
<atom elementType="H" id="a17" x3="-0.052844" y3="-2.816171" z3="-2.221901"/>
<atom elementType="H" id="a18" x3="1.09632" y3="1.770321" z3="-0.6686"/>
<atom elementType="H" id="a19" x3="-1.666466" y3="0.475977" z3="-0.27678"/>
<atom elementType="H" id="a20" x3="1.404122" y3="1.153201" z3="-3.054344"/>
<atom elementType="H" id="a21" x3="0.84218" y3="-1.143718" z3="-3.836271"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;-1;-2;+3/rC8H8O4Pd/c9-6-10-13(11-7-12-13)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0929,.3478,1.7666;1.896,1.2936,1.9565;.6779,1.2601,3.7834;-2.6271,.3385,-.0796;-1.8388,-.4455,1.8739;-2.7429,-.2246,1.0806;-3.7814,-.509,1.3231;1.7189,1.5806,3.1856;2.5328,2.1319,3.702;.8153,.7724,-1.0147;.2954,-.1598,-.106;-.0166,-1.4531,-.5513;1.0011,.4182,-2.3528;.6885,-.8678,-2.7904;.1854,-1.8033,-1.8868;-.4145,-2.1947,.1472;-.0528,-2.8162,-2.2219;1.0963,1.7703,-.6686;-1.6665,.476,-.2768;1.4041,1.1532,-3.0543;.8422,-1.1437,-3.8363;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.091189" y3="0.349728" z3="1.766282"/>
<atom elementType="O" id="a2" x3="1.895771" y3="1.292082" z3="1.955469"/>
<atom elementType="O" id="a3" x3="0.680363" y3="1.259279" z3="3.784334"/>
<atom elementType="O" id="a4" x3="-2.628651" y3="0.336836" z3="-0.082194"/>
<atom elementType="O" id="a5" x3="-1.840849" y3="-0.44182" z3="1.873643"/>
<atom elementType="C" id="a6" x3="-2.74459" y3="-0.22346" z3="1.079332"/>
<atom elementType="H" id="a7" x3="-3.783105" y3="-0.508007" z3="1.321751"/>
<atom elementType="C" id="a8" x3="1.721309" y3="1.57773" z3="3.185311"/>
<atom elementType="H" id="a9" x3="2.537909" y3="2.125463" z3="3.701232"/>
<atom elementType="C" id="a10" x3="0.812432" y3="0.774369" z3="-1.015128"/>
<atom elementType="C" id="a11" x3="0.293461" y3="-0.157914" z3="-0.105896"/>
<atom elementType="C" id="a12" x3="-0.015398" y3="-1.452398" z3="-0.549775"/>
<atom elementType="C" id="a13" x3="0.999749" y3="0.419048" z3="-2.352658"/>
<atom elementType="C" id="a14" x3="0.689764" y3="-0.86805" z3="-2.789089"/>
<atom elementType="C" id="a15" x3="0.188046" y3="-1.803602" z3="-1.884918"/>
<atom elementType="H" id="a16" x3="-0.412429" y3="-2.193946" z3="0.14928"/>
<atom elementType="H" id="a17" x3="-0.047882" y3="-2.817299" z3="-2.219121"/>
<atom elementType="H" id="a18" x3="1.091212" y3="1.773286" z3="-0.670208"/>
<atom elementType="H" id="a19" x3="-1.667847" y3="0.474264" z3="-0.27874"/>
<atom elementType="H" id="a20" x3="1.40188" y3="1.154057" z3="-3.054702"/>
<atom elementType="H" id="a21" x3="0.844065" y3="-1.144634" z3="-3.834657"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0912,.3497,1.7663;1.8958,1.2921,1.9555;.6804,1.2593,3.7843;-2.6287,.3368,-.0822;-1.8408,-.4418,1.8736;-2.7446,-.2235,1.0793;-3.7831,-.508,1.3218;1.7213,1.5777,3.1853;2.5379,2.1255,3.7012;.8124,.7744,-1.0151;.2935,-.1579,-.1059;-.0154,-1.4524,-.5498;.9997,.419,-2.3527;.6898,-.868,-2.7891;.188,-1.8036,-1.8849;-.4124,-2.1939,.1493;-.0479,-2.8173,-2.2191;1.0912,1.7733,-.6702;-1.6678,.4743,-.2787;1.4019,1.1541,-3.0547;.8441,-1.1446,-3.8347;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.089748" y3="0.350798" z3="1.766299"/>
<atom elementType="O" id="a2" x3="1.895292" y3="1.290535" z3="1.955079"/>
<atom elementType="O" id="a3" x3="0.681924" y3="1.259199" z3="3.785432"/>
<atom elementType="O" id="a4" x3="-2.628692" y3="0.336839" z3="-0.084391"/>
<atom elementType="O" id="a5" x3="-1.842088" y3="-0.44014" z3="1.872769"/>
<atom elementType="C" id="a6" x3="-2.745174" y3="-0.222698" z3="1.077432"/>
<atom elementType="H" id="a7" x3="-3.78377" y3="-0.507572" z3="1.319196"/>
<atom elementType="C" id="a8" x3="1.722797" y3="1.575732" z3="3.185405"/>
<atom elementType="H" id="a9" x3="2.541605" y3="2.121021" z3="3.700424"/>
<atom elementType="C" id="a10" x3="0.810189" y3="0.77567" z3="-1.015278"/>
<atom elementType="C" id="a11" x3="0.292481" y3="-0.156816" z3="-0.105474"/>
<atom elementType="C" id="a12" x3="-0.014195" y3="-1.452151" z3="-0.548287"/>
<atom elementType="C" id="a13" x3="0.997971" y3="0.419696" z3="-2.352528"/>
<atom elementType="C" id="a14" x3="0.689894" y3="-0.868207" z3="-2.787999"/>
<atom elementType="C" id="a15" x3="0.189777" y3="-1.80397" z3="-1.883261"/>
<atom elementType="H" id="a16" x3="-0.410074" y3="-2.193832" z3="0.151268"/>
<atom elementType="H" id="a17" x3="-0.044405" y3="-2.8183" z3="-2.216753"/>
<atom elementType="H" id="a18" x3="1.08747" y3="1.775267" z3="-0.671154"/>
<atom elementType="H" id="a19" x3="-1.667673" y3="0.474398" z3="-0.280076"/>
<atom elementType="H" id="a20" x3="1.3991" y3="1.154749" z3="-3.055094"/>
<atom elementType="H" id="a21" x3="0.84422" y3="-1.145209" z3="-3.83346"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0897,.3508,1.7663;1.8953,1.2905,1.9551;.6819,1.2592,3.7854;-2.6287,.3368,-.0844;-1.8421,-.4401,1.8728;-2.7452,-.2227,1.0774;-3.7838,-.5076,1.3192;1.7228,1.5757,3.1854;2.5416,2.121,3.7004;.8102,.7757,-1.0153;.2925,-.1568,-.1055;-.0142,-1.4522,-.5483;.998,.4197,-2.3525;.6899,-.8682,-2.788;.1898,-1.804,-1.8833;-.4101,-2.1938,.1513;-.0444,-2.8183,-2.2168;1.0875,1.7753,-.6712;-1.6677,.4744,-.2801;1.3991,1.1547,-3.0551;.8442,-1.1452,-3.8335;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.088679" y3="0.35119" z3="1.766613"/>
<atom elementType="O" id="a2" x3="1.894697" y3="1.288925" z3="1.955238"/>
<atom elementType="O" id="a3" x3="0.682465" y3="1.259837" z3="3.786407"/>
<atom elementType="O" id="a4" x3="-2.627597" y3="0.338317" z3="-0.086044"/>
<atom elementType="O" id="a5" x3="-1.842479" y3="-0.439873" z3="1.871412"/>
<atom elementType="C" id="a6" x3="-2.744792" y3="-0.222147" z3="1.075183"/>
<atom elementType="H" id="a7" x3="-3.783437" y3="-0.507745" z3="1.3159"/>
<atom elementType="C" id="a8" x3="1.723456" y3="1.574446" z3="3.185762"/>
<atom elementType="H" id="a9" x3="2.544029" y3="2.117935" z3="3.69987"/>
<atom elementType="C" id="a10" x3="0.808405" y3="0.776405" z3="-1.015252"/>
<atom elementType="C" id="a11" x3="0.292383" y3="-0.1564" z3="-0.104782"/>
<atom elementType="C" id="a12" x3="-0.012967" y3="-1.452269" z3="-0.546884"/>
<atom elementType="C" id="a13" x3="0.995892" y3="0.420121" z3="-2.352472"/>
<atom elementType="C" id="a14" x3="0.689221" y3="-0.868366" z3="-2.787193"/>
<atom elementType="C" id="a15" x3="0.190801" y3="-1.804415" z3="-1.88183"/>
<atom elementType="H" id="a16" x3="-0.40753" y3="-2.194196" z3="0.153139"/>
<atom elementType="H" id="a17" x3="-0.042163" y3="-2.819211" z3="-2.214746"/>
<atom elementType="H" id="a18" x3="1.084728" y3="1.776443" z3="-0.671634"/>
<atom elementType="H" id="a19" x3="-1.666443" y3="0.476314" z3="-0.280906"/>
<atom elementType="H" id="a20" x3="1.395781" y3="1.155309" z3="-3.055599"/>
<atom elementType="H" id="a21" x3="0.84327" y3="-1.145613" z3="-3.832634"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0887,.3512,1.7666;1.8947,1.2889,1.9552;.6825,1.2598,3.7864;-2.6276,.3383,-.086;-1.8425,-.4399,1.8714;-2.7448,-.2221,1.0752;-3.7834,-.5077,1.3159;1.7235,1.5744,3.1858;2.544,2.1179,3.6999;.8084,.7764,-1.0153;.2924,-.1564,-.1048;-.013,-1.4523,-.5469;.9959,.4201,-2.3525;.6892,-.8684,-2.7872;.1908,-1.8044,-1.8818;-.4075,-2.1942,.1531;-.0422,-2.8192,-2.2147;1.0847,1.7764,-.6716;-1.6664,.4763,-.2809;1.3958,1.1553,-3.0556;.8433,-1.1456,-3.8326;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.088352" y3="0.350722" z3="1.767058"/>
<atom elementType="O" id="a2" x3="1.89412" y3="1.28827" z3="1.955315"/>
<atom elementType="O" id="a3" x3="0.682448" y3="1.260895" z3="3.786867"/>
<atom elementType="O" id="a4" x3="-2.626707" y3="0.339691" z3="-0.086189"/>
<atom elementType="O" id="a5" x3="-1.842263" y3="-0.441022" z3="1.870592"/>
<atom elementType="C" id="a6" x3="-2.74424" y3="-0.222389" z3="1.074144"/>
<atom elementType="H" id="a7" x3="-3.782849" y3="-0.508647" z3="1.314186"/>
<atom elementType="C" id="a8" x3="1.723325" y3="1.574679" z3="3.185744"/>
<atom elementType="H" id="a9" x3="2.544466" y3="2.118104" z3="3.699015"/>
<atom elementType="C" id="a10" x3="0.808253" y3="0.776219" z3="-1.014865"/>
<atom elementType="C" id="a11" x3="0.292817" y3="-0.156745" z3="-0.104252"/>
<atom elementType="C" id="a12" x3="-0.012798" y3="-1.452514" z3="-0.546514"/>
<atom elementType="C" id="a13" x3="0.995275" y3="0.420134" z3="-2.352248"/>
<atom elementType="C" id="a14" x3="0.68863" y3="-0.868318" z3="-2.787011"/>
<atom elementType="C" id="a15" x3="0.190562" y3="-1.804502" z3="-1.881524"/>
<atom elementType="H" id="a16" x3="-0.407008" y3="-2.194597" z3="0.153532"/>
<atom elementType="H" id="a17" x3="-0.042457" y3="-2.819285" z3="-2.214444"/>
<atom elementType="H" id="a18" x3="1.084738" y3="1.776164" z3="-0.671076"/>
<atom elementType="H" id="a19" x3="-1.665599" y3="0.478194" z3="-0.28082"/>
<atom elementType="H" id="a20" x3="1.394782" y3="1.155436" z3="-3.055473"/>
<atom elementType="H" id="a21" x3="0.842553" y3="-1.145481" z3="-3.83249"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0884,.3507,1.7671;1.8941,1.2883,1.9553;.6824,1.2609,3.7869;-2.6267,.3397,-.0862;-1.8423,-.441,1.8706;-2.7442,-.2224,1.0741;-3.7828,-.5086,1.3142;1.7233,1.5747,3.1857;2.5445,2.1181,3.699;.8083,.7762,-1.0149;.2928,-.1567,-.1043;-.0128,-1.4525,-.5465;.9953,.4201,-2.3522;.6886,-.8683,-2.787;.1906,-1.8045,-1.8815;-.407,-2.1946,.1535;-.0425,-2.8193,-2.2144;1.0847,1.7762,-.6711;-1.6656,.4782,-.2808;1.3948,1.1554,-3.0555;.8426,-1.1455,-3.8325;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.088339" y3="0.350324" z3="1.767374"/>
<atom elementType="O" id="a2" x3="1.89372" y3="1.2882" z3="1.955147"/>
<atom elementType="O" id="a3" x3="0.682232" y3="1.261568" z3="3.786795"/>
<atom elementType="O" id="a4" x3="-2.626371" y3="0.340362" z3="-0.085761"/>
<atom elementType="O" id="a5" x3="-1.841927" y3="-0.441869" z3="1.870376"/>
<atom elementType="C" id="a6" x3="-2.74391" y3="-0.222727" z3="1.074035"/>
<atom elementType="H" id="a7" x3="-3.782429" y3="-0.509442" z3="1.313869"/>
<atom elementType="C" id="a8" x3="1.723015" y3="1.575157" z3="3.185459"/>
<atom elementType="H" id="a9" x3="2.54422" y3="2.118809" z3="3.698389"/>
<atom elementType="C" id="a10" x3="0.808572" y3="0.775887" z3="-1.014551"/>
<atom elementType="C" id="a11" x3="0.293074" y3="-0.15708" z3="-0.104022"/>
<atom elementType="C" id="a12" x3="-0.01306" y3="-1.452642" z3="-0.546627"/>
<atom elementType="C" id="a13" x3="0.99543" y3="0.420023" z3="-2.352053"/>
<atom elementType="C" id="a14" x3="0.688476" y3="-0.868246" z3="-2.787066"/>
<atom elementType="C" id="a15" x3="0.190145" y3="-1.804438" z3="-1.881657"/>
<atom elementType="H" id="a16" x3="-0.407418" y3="-2.194764" z3="0.153292"/>
<atom elementType="H" id="a17" x3="-0.043233" y3="-2.819087" z3="-2.214741"/>
<atom elementType="H" id="a18" x3="1.085389" y3="1.775655" z3="-0.670493"/>
<atom elementType="H" id="a19" x3="-1.665357" y3="0.479222" z3="-0.280481"/>
<atom elementType="H" id="a20" x3="1.395009" y3="1.155388" z3="-3.055174"/>
<atom elementType="H" id="a21" x3="0.842485" y3="-1.145292" z3="-3.83256"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0883,.3503,1.7674;1.8937,1.2882,1.9551;.6822,1.2616,3.7868;-2.6264,.3404,-.0858;-1.8419,-.4419,1.8704;-2.7439,-.2227,1.074;-3.7824,-.5094,1.3139;1.723,1.5752,3.1855;2.5442,2.1188,3.6984;.8086,.7759,-1.0146;.2931,-.1571,-.104;-.0131,-1.4526,-.5466;.9954,.42,-2.3521;.6885,-.8682,-2.7871;.1901,-1.8044,-1.8817;-.4074,-2.1948,.1533;-.0432,-2.8191,-2.2147;1.0854,1.7757,-.6705;-1.6654,.4792,-.2805;1.395,1.1554,-3.0552;.8425,-1.1453,-3.8326;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.358833408257</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.361000122001</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.362453328378</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363487937501</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363827922070</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.363934922815</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364000626512</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364024660001</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364032973962</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364038004604</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364044486965</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364051012348</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364057947508</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364062670567</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364068058259</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364069698400</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364070382911</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364070844129</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364071352875</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364071662801</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364071870920</scalar>
</module>
<module cmlx:templateRef="loewdin">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">-0.250675 -0.120232 -0.157781 0.033469 -0.027742 0.192098 0.040760 0.146079 0.013831 -0.009574 -0.071932 -0.023296 -0.024498 -0.030410 -0.026888 0.045267 0.035486 0.050477 0.114052 0.036304 0.035205</array>
</module>
<module cmlx:templateRef="mayer">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="21">17.7103 8.3656 8.3521 8.1588 8.2904 5.6688 0.9139 5.6231 0.9651 5.9760 6.3211 5.9983 6.0191 6.0123 6.0133 0.9699 0.9779 0.9625 0.7505 0.9759 0.9753</array>
<array dataType="xsd:double" dictRef="o:za" size="21">18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="21">0.2897 -0.3656 -0.3521 -0.1588 -0.2904 0.3312 0.0861 0.3769 0.0349 0.0240 -0.3211 0.0017 -0.0191 -0.0123 -0.0133 0.0301 0.0221 0.0375 0.2495 0.0241 0.0247</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5516 2.1824 2.1601 2.3459 2.2624 4.0665 0.9843 3.9883 0.9851 3.8753 3.8343 3.8800 3.8654 3.8403 3.8738 0.9869 0.9814 0.9855 1.0166 0.9814 0.9815</array>
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</module>
<module cmlx:templateRef="bonds">
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</module>
</module>
<module cmlx:templateRef="mullikenpopulation">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
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<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">0.289716 -0.365568 -0.352065 -0.158845 -0.290360 0.331188 0.086093 0.376923 0.034920 0.024027 -0.321086 0.001727 -0.019055 -0.012313 -0.013271 0.030073 0.022098 0.037537 0.249464 0.024112 0.024684</array>
</module>
</module>
<module cmlx:templateRef="orbitalenergies">
<list cmlx:templateRef="orbital">
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</list>
</module>
</module>
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<module dictRef="cc:finalization" id="finalization">
<propertyList>
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<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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<array dataType="xsd:double" dictRef="cc:frequency" size="57">30.48 55.34 69.70 85.30 106.55 124.88 178.25 206.61 228.50 260.12 275.30 318.10 331.95 363.94 411.22 436.92 498.29 619.66 682.42 708.94 718.40 756.01 789.38 832.85 862.01 933.23 1002.59 1009.85 1026.33 1054.59 1061.24 1063.18 1095.92 1098.32 1169.03 1187.11 1251.05 1309.25 1331.12 1378.93 1402.53 1415.44 1428.46 1464.66 1502.39 1648.28 1653.77 1683.98 1793.81 3057.79 3149.04 3194.02 3202.11 3210.58 3217.58 3227.25 3418.76</array>
<array dataType="xsd:double" dictRef="o:t2" size="57">0.001706 0.000243 0.000358 0.000175 0.001298 0.000636 0.000801 0.001153 0.000259 0.000358 0.001123 0.006128 0.004887 0.002925 0.000027 0.004816 0.002724 0.000004 0.000058 0.002843 0.002618 0.001839 0.008909 0.007468 0.000077 0.000056 0.000023 0.000551 0.000005 0.000322 0.000004 0.000142 0.000291 0.000167 0.000002 0.000022 0.004934 0.000120 0.003130 0.000076 0.002180 0.000465 0.008113 0.000386 0.000898 0.000080 0.000730 0.009785 0.013429 0.002282 0.000621 0.000014 0.000012 0.000091 0.000111 0.000238 0.009837</array>
<matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="57">0.004687 -0.016678 -0.037496 -0.000576 0.014075 -0.006641 -0.000516 -0.008418 -0.016926 0.002431 0.004108 -0.012347 -0.006090 0.011195 0.033705 0.013611 0.018114 -0.011068 -0.027712 0.000893 -0.005719 0.033157 -0.005970 -0.004275 0.006276 -0.003507 -0.014385 -0.015443 -0.001950 -0.010771 -0.000294 0.020842 0.026230 0.056250 -0.026382 0.047621 -0.016438 -0.060573 -0.030783 0.002431 -0.012959 -0.052453 -0.001099 -0.003194 -0.003925 0.043126 0.037696 0.039183 0.051344 -0.008585 0.003777 -0.001164 -0.001549 -0.000824 0.003487 -0.004632 -0.004956 -0.037867 -0.016805 0.033567 -0.041456 0.023696 -0.018388 -0.037980 0.006517 -0.018806 0.039534 -0.073311 -0.044397 0.048175 0.039509 0.059884 0.003455 -0.007579 -0.002756 0.004891 -0.005412 0.001696 0.000266 -0.003168 -0.003554 0.004197 -0.007465 -0.021862 0.001118 -0.001277 0.001520 0.004764 -0.006804 -0.015897 -0.000767 0.001937 0.000318 0.004598 -0.010761 -0.002279 0.005324 0.015335 -0.005206 0.003795 -0.006777 -0.010326 -0.000264 0.000992 0.001034 0.003537 -0.003122 -0.000366 -0.016503 0.029930 -0.061369 -0.000010 -0.005330 0.009545 -0.010347 0.012842 0.053462 -0.004397 -0.005943 0.004617 -0.031125 -0.014666 0.031554 0.015357 0.003505 -0.014732 -0.043339 -0.040006 -0.068078 -0.007081 -0.017050 0.006684 0.007706 -0.008325 -0.027743 -0.002130 -0.008678 -0.000308 -0.007276 0.009821 0.024099 0.048785 -0.002173 -0.086023 0.082630 -0.022623 0.078034 -0.031446 -0.022697 -0.027899 0.024037 0.001873 -0.006319 -0.001763 0.000017 0.003357 0.001462 0.002292 -0.002092 0.003367 0.008680 -0.001991 0.003126 0.010050 -0.000505 0.002488 -0.003781 -0.014757 -0.091025 0.007134 0.038737</matrix>
</module>
</property>
</propertyList>
<molecule id="molecule">
<atomArray>
<atom elementType="Pd" id="a1" x3="0.088281" y3="0.349958" z3="1.767626"/>
<atom elementType="O" id="a2" x3="1.89331" y3="1.288373" z3="1.954636"/>
<atom elementType="O" id="a3" x3="0.682443" y3="1.262119" z3="3.786697"/>
<atom elementType="O" id="a4" x3="-2.62659" y3="0.340327" z3="-0.085203"/>
<atom elementType="O" id="a5" x3="-1.841912" y3="-0.442576" z3="1.870513"/>
<atom elementType="C" id="a6" x3="-2.744019" y3="-0.223224" z3="1.074365"/>
<atom elementType="H" id="a7" x3="-3.78247" y3="-0.510155" z3="1.314206"/>
<atom elementType="C" id="a8" x3="1.722911" y3="1.575788" z3="3.184884"/>
<atom elementType="H" id="a9" x3="2.544078" y3="2.119937" z3="3.697351"/>
<atom elementType="C" id="a10" x3="0.809181" y3="0.775537" z3="-1.014137"/>
<atom elementType="C" id="a11" x3="0.293076" y3="-0.157368" z3="-0.103924"/>
<atom elementType="C" id="a12" x3="-0.013629" y3="-1.45267" z3="-0.546972"/>
<atom elementType="C" id="a13" x3="0.996155" y3="0.419919" z3="-2.351702"/>
<atom elementType="C" id="a14" x3="0.68869" y3="-0.868073" z3="-2.787129"/>
<atom elementType="C" id="a15" x3="0.189681" y3="-1.804228" z3="-1.882012"/>
<atom elementType="H" id="a16" x3="-0.408479" y3="-2.194774" z3="0.152693"/>
<atom elementType="H" id="a17" x3="-0.044165" y3="-2.818674" z3="-2.215394"/>
<atom elementType="H" id="a18" x3="1.086425" y3="1.775061" z3="-0.669716"/>
<atom elementType="H" id="a19" x3="-1.665653" y3="0.479374" z3="-0.280057"/>
<atom elementType="H" id="a20" x3="1.396197" y3="1.155303" z3="-3.054539"/>
<atom elementType="H" id="a21" x3="0.842888" y3="-1.144942" z3="-3.832639"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a8" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a4 a19" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a13" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a12 a16" order="S"/>
<bond atomRefs2="a12 a15" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a21" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
</bondArray>
<formula concise="C8H8O4Pd">
<atomArray count="8 8 4 1" elementType="C H O Pd"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">266.50319999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C6H5.CH2O2.CHO2.Pd/c1-2-4-6-5-3-1;2*2-1-3;/h1-5H;1-2H;1H;/q;2*-1;+2/rC8H8O4Pd/c9-6-11-13(12-7-10)8-4-2-1-3-5-8/h1-7,9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.0883,.35,1.7676;1.8933,1.2884,1.9546;.6824,1.2621,3.7867;-2.6266,.3403,-.0852;-1.8419,-.4426,1.8705;-2.744,-.2232,1.0744;-3.7825,-.5102,1.3142;1.7229,1.5758,3.1849;2.5441,2.1199,3.6974;.8092,.7755,-1.0141;.2931,-.1574,-.1039;-.0136,-1.4527,-.547;.9962,.4199,-2.3517;.6887,-.8681,-2.7871;.1897,-1.8042,-1.882;-.4085,-2.1948,.1527;-.0442,-2.8187,-2.2154;1.0864,1.7751,-.6697;-1.6657,.4794,-.2801;1.3962,1.1553,-3.0545;.8429,-1.1449,-3.8326;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-737.33597843</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">924.53879170</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1661.87477013</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-2895.29836162</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1233.42359149</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1389.61350567</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">652.27752724</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.13040224</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">52.999973482094</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">52.999973482094</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">105.999946964189</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-66.701089648474</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-3.759431510353</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-70.460521158827</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022854978</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023007356</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022872648</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023011022</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023096294</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023123722</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023134494</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023143204</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023143908</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023151505</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023165241</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023187964</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023224664</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023248827</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023248114</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023249664</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023252915</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023258969</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023264735</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023268592</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023268498</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="239">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
<array dataType="xsd:double" dictRef="cc:occup" size="239">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="cc:energy" size="239" units="nonsi:electronvolt">-525.3997 -524.7280 -522.9264 -522.3937 -283.5622 -281.4539 -279.1119 -278.8987 -278.8862 -278.8616 -278.8304 -278.8104 -95.8573 -59.9515 -59.8086 -58.9242 -32.3593 -29.9106 -29.8487 -26.9927 -23.9838 -20.9402 -20.8616 -19.7036 -17.0162 -16.7535 -16.5077 -16.1706 -15.6073 -14.6496 -14.2082 -13.6114 -12.9556 -12.8766 -12.7729 -12.5603 -12.2492 -11.9865 -11.4261 -10.9439 -10.9086 -10.5628 -9.9336 -9.6006 -9.2047 -8.8720 -8.6112 -8.1176 -7.7392 -7.5452 -7.4496 -6.9640 -6.9360 -1.7008 -1.1900 -0.4658 -0.3831 0.5865 0.9646 1.1884 1.8209 1.9978 2.2970 2.4975 3.1657 3.4061 3.5782 3.9420 4.2892 4.8802 5.1217 5.4675 6.7316 7.3866 7.5467 7.6182 8.0841 8.2673 8.3613 9.3441 9.8297 10.0817 10.8352 11.3018 11.5885 11.8941 11.9620 12.3514 12.9318 13.1032 13.2416 13.6103 13.6392 13.9936 14.2571 14.7156 15.1395 15.4200 15.4695 15.7430 16.2962 16.3282 16.6455 16.8606 17.4567 17.5328 17.6496 17.9090 18.4650 18.6605 18.8013 18.9412 19.5201 19.8585 20.3532 20.5584 21.2839 21.5644 22.4450 22.5964 22.9012 24.7760 25.0878 25.7713 25.8046 26.6195 27.9608 28.4265 28.6873 28.9673 29.3671 29.7851 30.0817 30.1603 31.4035 31.9676 32.7160 33.4127 33.6089 34.1742 34.2718 34.7980 35.3619 35.4026 36.0014 36.8672 37.2371 37.4181 37.9430 39.2405 39.6860 40.8020 42.5822 43.3332 44.0513 44.1671 44.3046 45.1256 45.6569 45.7796 45.9707 46.6328 46.7688 47.5200 47.9255 48.0938 48.2403 48.5794 49.0461 49.3363 49.4498 50.7432 51.3974 52.9973 53.1642 53.2554 53.9979 54.1972 54.6354 54.7093 56.0524 57.0593 57.5318 58.1877 58.6560 58.9422 59.8312 61.7600 62.1458 62.3424 62.7926 63.3405 63.6251 63.8833 64.4424 64.7271 65.1154 65.6088 65.8059 66.1939 66.5934 66.8479 68.9772 69.3220 70.0771 70.9332 71.3602 71.9644 72.0908 72.3329 72.6216 73.6897 74.5549 74.6244 75.6101 76.6825 77.7485 77.9396 78.2727 78.7201 78.8628 80.9102 81.8820 82.8562 83.9869 84.4528 84.8808 85.9875 87.0203 87.4383 87.9477 94.1129 94.4099 97.5475 98.2311 98.9584 99.6588 103.1884 1400.8455</array>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">0.294258 -0.374953 -0.350994 -0.157695 -0.288214 0.326656 0.084014 0.368931 0.033560 -0.004646 -0.263796 -0.037274 -0.013041 -0.013018 -0.008271 0.033439 0.023957 0.046010 0.249129 0.026394 0.025555</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="21">-0.239703 -0.127361 -0.166423 0.034845 -0.029488 0.192406 0.039286 0.140406 0.012725 -0.016515 -0.050945 -0.032730 -0.024565 -0.034513 -0.025924 0.046615 0.035914 0.054433 0.119126 0.036895 0.035516</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="21">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="21">Pd O O O O C H C H C C C C C C H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="21">17.7057 8.3750 8.3510 8.1577 8.2882 5.6733 0.9160 5.6311 0.9664 6.0046 6.2638 6.0373 6.0130 6.0130 6.0083 0.9666 0.9760 0.9540 0.7509 0.9736 0.9744</array>
<array dataType="xsd:double" dictRef="o:za" size="21">18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="21">0.2943 -0.3750 -0.3510 -0.1577 -0.2882 0.3267 0.0840 0.3689 0.0336 -0.0046 -0.2638 -0.0373 -0.0130 -0.0130 -0.0083 0.0334 0.0240 0.0460 0.2491 0.0264 0.0256</array>
<array dataType="xsd:double" dictRef="o:va" size="21">2.5198 2.1736 2.1557 2.3463 2.2601 4.0798 0.9842 4.0005 0.9853 3.8648 3.8554 3.8868 3.8390 3.8332 3.8501 0.9874 0.9813 0.9888 1.0105 0.9814 0.9815</array>
<array dataType="xsd:double" dictRef="o:bva" size="21">2.5198 2.1736 2.1557 2.3463 2.2601 4.0798 0.9842 4.0005 0.9853 3.8648 3.8554 3.8868 3.8390 3.8332 3.8501 0.9874 0.9813 0.9888 1.0105 0.9814 0.9815</array>
<array dataType="xsd:double" dictRef="o:fa" size="21">0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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="23">0.5928 0.3606 0.3995 0.9202 0.1020 1.3907 1.6166 1.3461 0.8832 1.7107 0.9456 0.9445 1.3688 1.3784 0.9849 1.3660 1.3938 0.9826 1.3891 0.9837 1.3866 0.9854 0.9823</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="23">0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 11 14 11 15 12 13 12 19 13 14 13 20 14 16</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023268807</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-737.364071880393</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.40572 4.22743 -1.17829 -12.60997 12.30095 -0.30902 -68.20718 67.16057 -1.04661</array>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.60601</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.08216</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">274.55</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-737.36407188</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.15171077</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01038077</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">-737.19914780</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01321331</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.15171077</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.16492408</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-737.19914780</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.19820359</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">0.01857173</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01514411</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02030161</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05401746</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-737.19820359</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.05401746</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-737.25222105</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.11185083</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
